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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-05-18 14:36:01 UTC

Update Date

2020-02-26 21:39:05 UTC

HMDB ID

HMDB0013806

Secondary Accession Numbers

HMDB13806

Metabolite Identification

Common Name

1,3-Diisopropylbenzene

Description

Cymene, or p-cymene, is a naturally occurring aromatic organic compound. It is classified as a hydrocarbon related to a monoterpene. Its structure consists of a benzene ring para-substituted with a methyl group and an isopropyl group. It is insoluble in water, but miscible with ethanol and ether. Cymene is a constituent of a number of essential oils, most commonly the oil of cumin and thyme. There are two less common geometric isomers. o-Cymene, in which the alkyl groups are ortho-substituted, and m-cymene, in which they are meta-substituted. p-Cymene is the only natural isomer. [Wikipedia ]

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

7450
  Mrv1652304062013012D          

 30 30  0  0  0  0            999 V2000
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END

HMDB0013806
     RDKit          3D
1,3-Diisopropylbenzene
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.7959    0.8559    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    0.0167   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    0.9714   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.7342   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -2.1123   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -2.7889    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -2.0786    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.6980    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    0.0774    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.9195   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    0.9803    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -0.0671    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    1.8309    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    0.3427    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    1.1014    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -0.6535   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    2.0420   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.9702   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    0.7759   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -2.6528   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -3.8813   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -2.5937    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -0.6543    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    0.7161   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    2.0051   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    0.6777   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.5536    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137    1.0677    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    1.9991    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    1.0114    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
M  END

7450
  Mrv1652304062013012D          

 30 30  0  0  0  0            999 V2000
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013806

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C([H])C(=C([H])C(=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3

> <INCHI_KEY>
UNEATYXSUBPPKP-UHFFFAOYSA-N

> <FORMULA>
C12H18

> <MOLECULAR_WEIGHT>
162.2713

> <EXACT_MASS>
162.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.700556203839618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(propan-2-yl)benzene

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.463264117333334

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.4396

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-diisopropylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0013806
     RDKit          3D
1,3-Diisopropylbenzene
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.7959    0.8559    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    0.0167   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    0.9714   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.7342   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -2.1123   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -2.7889    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -2.0786    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.6980    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    0.0774    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.9195   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    0.9803    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -0.0671    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    1.8309    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    0.3427    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    1.1014    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -0.6535   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    2.0420   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.9702   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    0.7759   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -2.6528   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -3.8813   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -2.5937    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -0.6543    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    0.7161   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    2.0051   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    0.6777   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.5536    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137    1.0677    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    1.9991    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    1.0114    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 7450                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       7.081   2.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.081   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.747  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.415   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415   3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747   3.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415  -1.155   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       7.081   3.650   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       4.414  -0.970   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       4.921   0.862   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       9.242   0.862   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       7.081  -2.880   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       8.892   2.638   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.242   3.942   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       7.937   4.292   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       6.225   4.292   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.921   3.942   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       5.270   2.638   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.459  -3.465   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.414  -4.420   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.369  -3.465   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.557  -0.328   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.253  -0.678   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.603  -1.982   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       9.242  -1.632   0.000  0.00  0.00           H+0
CONECT    1    3    8    9   13                                             
CONECT    2    4   10   11   14                                             
CONECT    3    1    5    6                                                  
CONECT    4    2    5    7                                                  
CONECT    5    3    4   15                                                  
CONECT    6    3   12   16                                                  
CONECT    7    4   12   17                                                  
CONECT    8    1   18   19   20                                             
CONECT    9    1   21   22   23                                             
CONECT   10    2   24   25   26                                             
CONECT   11    2   27   28   29                                             
CONECT   12    6    7   30                                                  
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    8                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22    9                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   10                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0013806
HETATM    1  C1  UNL     1       2.796   0.856   0.816  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.459   0.017  -0.418  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.378   0.971  -1.578  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.195  -0.734  -0.204  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.142  -2.112  -0.200  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.063  -2.789   0.005  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.227  -2.079   0.208  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.207  -0.698   0.210  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.463   0.077   0.430  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.698   0.919  -0.816  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.373   0.980   1.633  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.007  -0.067   0.004  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.245   1.831   0.729  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.506   0.343   1.743  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.867   1.101   0.757  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.322  -0.653  -0.570  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.265   2.042  -1.242  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.301   0.970  -2.200  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.527   0.776  -2.254  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.075  -2.653  -0.363  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.062  -3.881  -0.000  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.174  -2.594   0.369  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.282  -0.654   0.567  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.959   0.716  -1.594  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.721   2.005  -0.563  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.722   0.678  -1.198  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.679   0.554   2.385  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.414   1.068   2.045  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.061   1.999   1.293  1.00  0.00           H  
HETATM   30  H18 UNL     1       0.020   1.011   0.006  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5    5   12
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9   12   12
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   11   27   28   29
CONECT   12   30
END

HMDB0013806
     RDKit          3D
1,3-Diisopropylbenzene
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.7959    0.8559    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    0.0167   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    0.9714   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.7342   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -2.1123   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -2.7889    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -2.0786    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.6980    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    0.0774    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978    0.9195   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    0.9803    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -0.0671    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    1.8309    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    0.3427    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    1.1014    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -0.6535   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    2.0420   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    0.9702   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274    0.7759   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -2.6528   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -3.8813   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -2.5937    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824   -0.6543    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    0.7161   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    2.0051   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220    0.6777   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.5536    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137    1.0677    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    1.9991    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    1.0114    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13-Diisopropyl-benzene	HMDB
1-Isopropyl-3-methylbenzene	HMDB
1-Isopropyl-3-methylbenzene (acd/name 4.0)	HMDB
1-Methyl-3-isopropylbenzene	HMDB
3-Isopropyltoluene	HMDB
3-Methyl-1-isopropylbenzene	HMDB
m-Isopropyltoluene	HMDB

Chemical Formula

C₁₂H₁₈

Average Molecular Weight

162.2713

Monoisotopic Molecular Weight

162.140850576

IUPAC Name

1,3-bis(propan-2-yl)benzene

Traditional Name

1,3-diisopropylbenzene

CAS Registry Number

99-62-7

SMILES

[H]C1=C([H])C(=C([H])C(=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3

InChI Key

UNEATYXSUBPPKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cumenes

Direct Parent

Cumenes

Alternative Parents

Substituents

Phenylpropane
Cumene
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 22284503)

Cellular substructure

Membrane (HMDB: HMDB0013806)

Source

Endogenous

Endogenous (HMDB: HMDB0013806)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-63.7 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.042 mg/mL at 25 °C	Not Available
LogP	4.50	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	4.71	ALOGPS
logP	4.46	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.44 m³·mol⁻¹	ChemAxon
Polarizability	20.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	136.365	31661259
DarkChem	[M-H]-	136.004	31661259
DeepCCS	[M+H]+	146.864	30932474
DeepCCS	[M-H]-	145.039	30932474
DeepCCS	[M-2H]-	178.722	30932474
DeepCCS	[M+Na]+	152.496	30932474
AllCCS	[M+H]+	135.1	32859911
AllCCS	[M+H-H2O]+	131.0	32859911
AllCCS	[M+NH4]+	138.9	32859911
AllCCS	[M+Na]+	140.0	32859911
AllCCS	[M-H]-	140.1	32859911
AllCCS	[M+Na-2H]-	141.4	32859911
AllCCS	[M+HCOO]-	142.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.59 minutes	32390414
Predicted by Siyang on May 30, 2022	20.6866 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.58 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2523.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	783.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	296.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	516.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	953.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	856.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	166.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1760.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	706.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1847.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	624.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	528.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	580.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	559.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	13.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Diisopropylbenzene	[H]C1=C([H])C(=C([H])C(=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	1890.5	Standard polar	33892256
1,3-Diisopropylbenzene	[H]C1=C([H])C(=C([H])C(=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	1251.8	Standard non polar	33892256
1,3-Diisopropylbenzene	[H]C1=C([H])C(=C([H])C(=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]	1426.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,3-Diisopropylbenzene CI-B (Non-derivatized)	splash10-03ka-0900000000-19a6d5e45b470b0c3b33	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,3-Diisopropylbenzene CI-B (Non-derivatized)	splash10-03ka-0900000000-19a6d5e45b470b0c3b33	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Diisopropylbenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3900000000-c3d1c7ee016ecbe7d08a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Diisopropylbenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Diisopropylbenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 10V, Positive-QTOF	splash10-03di-0900000000-8a7c03578db2c0f6c9a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 20V, Positive-QTOF	splash10-03di-0900000000-0387852277242c26168a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 40V, Positive-QTOF	splash10-02td-9800000000-24f6e19010a849956134	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 10V, Negative-QTOF	splash10-03di-0900000000-b7c0c9241e3d1ede7d3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 20V, Negative-QTOF	splash10-03di-0900000000-6b9a7c82b343f0608b29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 40V, Negative-QTOF	splash10-03di-1900000000-6aed3a2a95e6b3846327	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 10V, Negative-QTOF	splash10-03di-0900000000-4f6c2e59670a6be8a2c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 20V, Negative-QTOF	splash10-03di-0900000000-4f6c2e59670a6be8a2c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 40V, Negative-QTOF	splash10-05ox-9700000000-ba8498441f8ebfd3392a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 10V, Positive-QTOF	splash10-0300-2900000000-25888a546998f834c110	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 20V, Positive-QTOF	splash10-00xu-6900000000-e05922627bfd4ceb383c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Diisopropylbenzene 40V, Positive-QTOF	splash10-052f-9700000000-07ed3487ad674c93874e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	22284503	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24023812	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Breast cancer	22284503	details

Associated Disorders and Diseases

Disease References

Perillyl alcohol administration for cancer treatment
Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111646

KNApSAcK ID

Not Available

Chemspider ID

7170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1,3-Diisopropylbenzene

METLIN ID

Not Available

PubChem Compound

7450

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1,3-Diisopropylbenzene (HMDB0013806)

MOL for HMDB0013806 (1,3-Diisopropylbenzene)

3D MOL for HMDB0013806 (1,3-Diisopropylbenzene)

3D SDF for HMDB0013806 (1,3-Diisopropylbenzene)

3D-SDF for HMDB0013806 (1,3-Diisopropylbenzene)

PDB for HMDB0013806 (1,3-Diisopropylbenzene)

3D PDB for HMDB0013806 (1,3-Diisopropylbenzene)

SMILES for HMDB0013806 (1,3-Diisopropylbenzene)

INCHI for HMDB0013806 (1,3-Diisopropylbenzene)

Structure for HMDB0013806 (1,3-Diisopropylbenzene)

3D Structure for HMDB0013806 (1,3-Diisopropylbenzene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra