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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 21:16:33 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036219

Secondary Accession Numbers

HMDB36219

Metabolite Identification

Common Name

Octyl 2-methylbutyrate

Description

Octyl 2-methylbutyrate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Octyl 2-methylbutyrate.

Structure

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

HMDB0036219
     RDKit          3D
Octyl 2-methylbutyrate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.5125    1.2154    1.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    1.3652    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302    0.0746   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -0.1063   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -1.3575   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -1.4647   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -1.5334    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -1.7157    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.8043    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -0.4523    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -1.0545   -1.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    0.6119   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    0.1837    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.7873   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    1.8488   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    1.8670    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    0.1486    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.5325    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    2.1699   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267    1.5947    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119   -0.7351    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496    0.0565   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.7609   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -0.1580    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -2.2798   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -1.3772   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.2515   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -0.4515   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -2.3610    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -0.6087    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -1.8177    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -2.7818    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.5816    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -0.6990    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    1.0192    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.1514    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -0.1393   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    1.0809   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    1.5845   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278    2.0122   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    2.8049   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END


  Mrv0541 05061308572D          

 15 14  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036219

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC(=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3

> <INCHI_KEY>
BCOJVEMHTBSAOE-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.640232808468955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl 2-methylbutanoate

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.712812806666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.068456928669207

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.49280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036219
     RDKit          3D
Octyl 2-methylbutyrate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.5125    1.2154    1.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    1.3652    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302    0.0746   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -0.1063   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -1.3575   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -1.4647   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -1.5334    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -1.7157    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.8043    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -0.4523    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -1.0545   -1.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    0.6119   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    0.1837    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.7873   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    1.8488   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    1.8670    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    0.1486    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.5325    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    2.1699   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267    1.5947    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119   -0.7351    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496    0.0565   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.7609   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -0.1580    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -2.2798   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -1.3772   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.2515   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -0.4515   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -2.3610    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -0.6087    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -1.8177    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -2.7818    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.5816    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -0.6990    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    1.0192    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.1514    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -0.1393   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    1.0809   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    1.5845   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278    2.0122   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    2.8049   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.971  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.303  -3.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.969  -6.875   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.636  -4.565   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   12                                                            
CONECT    4    1    6                                                       
CONECT    5    2   12                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   15                                                       
CONECT   12    3    5   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0036219
HETATM    1  C1  UNL     1      -4.513   1.215   1.713  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.761   1.365   0.228  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.330   0.075  -0.454  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.843  -0.106  -0.150  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.310  -1.357  -0.779  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.813  -1.465  -0.468  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.583  -1.533   0.985  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.805  -1.716   1.481  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.770  -0.804   1.173  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.394  -0.452   0.028  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.088  -1.054  -1.027  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.430   0.612  -0.068  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.569   0.184   0.846  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.876   0.787  -1.482  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.922   1.849  -1.643  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.203   1.867   2.307  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.579   0.149   2.044  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.471   1.533   1.916  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.121   2.170  -0.146  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.827   1.595   0.012  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.912  -0.735   0.032  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.550   0.056  -1.522  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.268   0.761  -0.490  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.819  -0.158   0.979  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.755  -2.280  -0.329  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.465  -1.377  -1.873  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.347  -2.252  -1.063  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.432  -0.452  -0.837  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.201  -2.361   1.457  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.009  -0.609   1.496  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.813  -1.818   2.620  1.00  0.00           H  
HETATM   32  H17 UNL     1       1.092  -2.782   1.181  1.00  0.00           H  
HETATM   33  H18 UNL     1       3.059   1.582   0.321  1.00  0.00           H  
HETATM   34  H19 UNL     1       5.096  -0.699   0.425  1.00  0.00           H  
HETATM   35  H20 UNL     1       5.253   1.019   1.076  1.00  0.00           H  
HETATM   36  H21 UNL     1       4.113  -0.151   1.798  1.00  0.00           H  
HETATM   37  H22 UNL     1       4.253  -0.139  -1.942  1.00  0.00           H  
HETATM   38  H23 UNL     1       2.977   1.081  -2.076  1.00  0.00           H  
HETATM   39  H24 UNL     1       5.632   1.584  -2.473  1.00  0.00           H  
HETATM   40  H25 UNL     1       5.528   2.012  -0.740  1.00  0.00           H  
HETATM   41  H26 UNL     1       4.439   2.805  -1.994  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   33
CONECT   13   34   35   36
CONECT   14   15   37   38
CONECT   15   39   40   41
END

HMDB0036219
     RDKit          3D
Octyl 2-methylbutyrate
 41 40  0  0  0  0  0  0  0  0999 V2000
   -4.5125    1.2154    1.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    1.3652    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302    0.0746   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -0.1063   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -1.3575   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -1.4647   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -1.5334    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -1.7157    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.8043    1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -0.4523    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -1.0545   -1.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    0.6119   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    0.1837    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.7873   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    1.8488   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    1.8670    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    0.1486    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.5325    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    2.1699   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267    1.5947    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119   -0.7351    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496    0.0565   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678    0.7609   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -0.1580    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -2.2798   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -1.3772   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.2515   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -0.4515   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -2.3610    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095   -0.6087    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -1.8177    2.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -2.7818    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.5816    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -0.6990    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    1.0192    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -0.1514    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -0.1393   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    1.0809   -2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    1.5845   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278    2.0122   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    2.8049   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octyl 2-methylbutyric acid	Generator
Butanoic acid, 2-methyl-, octyl ester	HMDB
Butyric acid, 2-methyl-, octyl ester	HMDB
FEMA 3604	HMDB
N-Octyl 2-methyl butyrate	HMDB
N-Octyl 2-methylbutanoate	HMDB
Octyl 2-methyl butyrate	HMDB
Octyl 2-methylbutanoate	HMDB
Octyl 2-methyl-butanoic acid	Generator

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

IUPAC Name

octyl 2-methylbutanoate

Traditional Name

octyl 2-methylbutanoate

CAS Registry Number

29811-50-5

SMILES

CCCCCCCCOC(=O)C(C)CC

InChI Identifier

InChI=1S/C13H26O2/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12H,4-11H2,1-3H3

InChI Key

BCOJVEMHTBSAOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010508 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0041 g/L	ALOGPS
logP	5.18	ALOGPS
logP	4.71	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	63.49 m³·mol⁻¹	ChemAxon
Polarizability	27.64 Å³	ChemAxon
Number of Rings	0	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]+	154.221	31661259
DarkChem	[M-H]-	150.276	31661259
DeepCCS	[M+H]+	159.323	30932474
DeepCCS	[M-H]-	155.745	30932474
DeepCCS	[M-2H]-	193.132	30932474
DeepCCS	[M+Na]+	168.797	30932474
AllCCS	[M+H]+	157.8	32859911
AllCCS	[M+H-H2O]+	154.4	32859911
AllCCS	[M+NH4]+	160.9	32859911
AllCCS	[M+Na]+	161.9	32859911
AllCCS	[M-H]-	158.5	32859911
AllCCS	[M+Na-2H]-	159.9	32859911
AllCCS	[M+HCOO]-	161.6	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. Predicted by Afia on May 17, 2022.	9.36 minutes	32390414
Predicted by Siyang on May 30, 2022	21.3015 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2879.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	722.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	258.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	424.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	479.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	962.8 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	939.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1827.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	612.8 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	1852.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	639.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	500.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	592.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	623.2 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octyl 2-methylbutyrate	CCCCCCCCOC(=O)C(C)CC	1653.0	Standard polar	33892256
Octyl 2-methylbutyrate	CCCCCCCCOC(=O)C(C)CC	1427.1	Standard non polar	33892256
Octyl 2-methylbutyrate	CCCCCCCCOC(=O)C(C)CC	1461.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Octyl 2-methylbutyrate EI-B (Non-derivatized)	splash10-0pbc-9200000000-deeb56bfe2fe67b6bd5a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl 2-methylbutyrate EI-B (Non-derivatized)	splash10-0pbc-9200000000-deeb56bfe2fe67b6bd5a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl 2-methylbutyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-9200000000-4ee7b3cc663ebaf37e55	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl 2-methylbutyrate 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 - Octyl 2-methylbutyrate 10V, Positive-QTOF	splash10-014i-4490000000-2965fa05ba9f090627e9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-methylbutyrate 20V, Positive-QTOF	splash10-03di-8910000000-8f5e39332126d81a137d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-methylbutyrate 40V, Positive-QTOF	splash10-0ap3-9000000000-a76cf944220acc765671	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-methylbutyrate 10V, Negative-QTOF	splash10-03di-2390000000-d07d78c42f7672d984f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-methylbutyrate 20V, Negative-QTOF	splash10-0w29-7920000000-a11a2b2a928af7bbbc50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-methylbutyrate 40V, Negative-QTOF	splash10-0pb9-9300000000-a9e53b6bcde9e5e491c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-methylbutyrate 10V, Positive-QTOF	splash10-0pvr-9420000000-f99fa06f131e63d612a1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-methylbutyrate 20V, Positive-QTOF	splash10-052r-9000000000-8cdce3b6788797c6a0d2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-methylbutyrate 40V, Positive-QTOF	splash10-0a4i-9000000000-9e669ce7f798ea6b8ee1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-methylbutyrate 10V, Negative-QTOF	splash10-03fr-0980000000-73da5225266cdb7ca4c9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-methylbutyrate 20V, Negative-QTOF	splash10-0udi-2910000000-fac3c40e14301ee6b5f0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl 2-methylbutyrate 40V, Negative-QTOF	splash10-0pb9-9200000000-be38dfc5bbc5646c6d82	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24657864	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Celiac disease	24657864	details

Associated Disorders and Diseases

Disease References

Celiac disease
Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]

Associated OMIM IDs

212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015077

KNApSAcK ID

C00030881

Chemspider ID

453986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520455

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Octyl 2-methylbutyrate (HMDB0036219)

MOL for HMDB0036219 (Octyl 2-methylbutyrate)

3D MOL for HMDB0036219 (Octyl 2-methylbutyrate)

3D SDF for HMDB0036219 (Octyl 2-methylbutyrate)

3D-SDF for HMDB0036219 (Octyl 2-methylbutyrate)

PDB for HMDB0036219 (Octyl 2-methylbutyrate)

3D PDB for HMDB0036219 (Octyl 2-methylbutyrate)

SMILES for HMDB0036219 (Octyl 2-methylbutyrate)

INCHI for HMDB0036219 (Octyl 2-methylbutyrate)

Structure for HMDB0036219 (Octyl 2-methylbutyrate)

3D Structure for HMDB0036219 (Octyl 2-methylbutyrate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra