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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:15:33 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0094670

Secondary Accession Numbers

HMDB94670

Metabolite Identification

Common Name

1,4-Bis-(1,1-dimethylethyl)-benzene

Description

1,4-Bis-(1,1-dimethylethyl)-benzene, also known as para-di-tert-butylbenzene, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 1,4-Bis-(1,1-dimethylethyl)-benzene.

Structure

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

HMDB0094670
     RDKit          3D
1,4-Bis-(1,1-dimethylethyl)-benzene
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.3342    0.4031    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -0.1230   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -1.5222   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    0.7244   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159   -0.0795   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    1.0362   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    1.0978   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    0.0032   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    0.0815   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    1.0675   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -1.2006   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009    0.6343    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -1.0907    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -1.1733    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    0.9414    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    1.1321    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.4564    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.9094    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -1.5449   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.2192   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    0.9576   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    0.1887   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.6174   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.8873   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    2.0172   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    2.0756   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    1.1843   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    0.7309   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.2043   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -2.1092   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -1.3697    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    1.0887    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -0.2168    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    1.3934    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -1.9576    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -2.0857    0.6351 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
M  END

HMDB0094670
     RDKit          3D
1,4-Bis-(1,1-dimethylethyl)-benzene
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.3342    0.4031    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -0.1230   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -1.5222   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    0.7244   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159   -0.0795   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    1.0362   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    1.0978   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    0.0032   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    0.0815   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    1.0675   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -1.2006   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009    0.6343    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -1.0907    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -1.1733    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    0.9414    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    1.1321    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.4564    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.9094    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -1.5449   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.2192   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    0.9576   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    0.1887   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.6174   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.8873   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    2.0172   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    2.0756   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    1.1843   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    0.7309   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.2043   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -2.1092   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -1.3697    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    1.0887    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -0.2168    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    1.3934    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -1.9576    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -2.0857    0.6351 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
M  END

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   14                                                            
CONECT    6   14                                                            
CONECT    7    9   11                                                       
CONECT    8   10   11                                                       
CONECT    9    7   12                                                       
CONECT   10    8   12                                                       
CONECT   11    7    8   13                                                  
CONECT   12    9   10   14                                                  
CONECT   13    1    2    3   11                                             
CONECT   14    4    5    6   12                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0094670
HETATM    1  C1  UNL     1       3.334   0.403   1.212  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.892  -0.123  -0.145  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.420  -1.522  -0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.478   0.724  -1.269  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.416  -0.079  -0.162  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.737   1.036  -0.607  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.657   1.098  -0.641  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.379   0.003  -0.215  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.848   0.082  -0.256  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.274   1.067  -1.322  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.557  -1.201  -0.512  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.401   0.634   1.068  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.678  -1.091   0.221  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.705  -1.173   0.265  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.504   0.941   1.741  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.155   1.132   1.108  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.612  -0.456   1.839  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.885  -1.909   0.616  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.268  -1.545  -1.077  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.668  -2.219  -0.702  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.730   0.958  -2.040  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.317   0.189  -1.790  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.929   1.617  -0.809  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.299   1.887  -0.935  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.095   2.017  -1.002  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.503   2.076  -0.919  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.538   1.184  -2.144  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.211   0.731  -1.822  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.068  -1.204  -1.524  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.959  -2.109  -0.479  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.423  -1.370   0.195  1.00  0.00           H  
HETATM   32  H18 UNL     1      -4.398   1.089   0.891  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.570  -0.217   1.791  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.720   1.393   1.498  1.00  0.00           H  
HETATM   35  H21 UNL     1      -1.229  -1.958   0.561  1.00  0.00           H  
HETATM   36  H22 UNL     1       1.160  -2.086   0.635  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    5
CONECT    3   18   19   20
CONECT    4   21   22   23
CONECT    5    6    6   14
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9   13
CONECT    9   10   11   12
CONECT   10   26   27   28
CONECT   11   29   30   31
CONECT   12   32   33   34
CONECT   13   14   14   35
CONECT   14   36
END

HMDB0094670
     RDKit          3D
1,4-Bis-(1,1-dimethylethyl)-benzene
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.3342    0.4031    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -0.1230   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -1.5222   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778    0.7244   -1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159   -0.0795   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    1.0362   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    1.0978   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    0.0032   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    0.0815   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    1.0675   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -1.2006   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009    0.6343    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -1.0907    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -1.1733    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    0.9414    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    1.1321    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.4564    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.9094    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -1.5449   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -2.2192   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    0.9576   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    0.1887   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.6174   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.8873   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    2.0172   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    2.0756   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383    1.1843   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    0.7309   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682   -1.2043   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -2.1092   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227   -1.3697    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    1.0887    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -0.2168    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    1.3934    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -1.9576    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -2.0857    0.6351 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
 13 14  2  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Para-di-tert-butylbenzene	HMDB

Chemical Formula

C₁₄H₂₂

Average Molecular Weight

190.33

Monoisotopic Molecular Weight

190.172150708

IUPAC Name

1,4-di-tert-butylbenzene

Traditional Name

1,4-di-tert-butylbenzene

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC=C(C=C1)C(C)(C)C

InChI Identifier

InChI=1S/C14H22/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6/h7-10H,1-6H3

InChI Key

OOWNNCMFKFBNOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 24130822)

Source

Exogenous

Exogenous (HMDB: HMDB0094670)

Process

Not Available

Role

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
logP	5.68	ALOGPS
logP	5.06	ChemAxon
logS	-5.4	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	63.39 m³·mol⁻¹	ChemAxon
Polarizability	24.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	143.345	31661259
DarkChem	[M-H]-	144.665	31661259
DeepCCS	[M+H]+	155.504	30932474
DeepCCS	[M-H]-	153.146	30932474
DeepCCS	[M-2H]-	186.24	30932474
DeepCCS	[M+Na]+	161.597	30932474
AllCCS	[M+H]+	138.0	32859911
AllCCS	[M+H-H2O]+	134.0	32859911
AllCCS	[M+NH4]+	141.8	32859911
AllCCS	[M+Na]+	142.9	32859911
AllCCS	[M-H]-	147.4	32859911
AllCCS	[M+Na-2H]-	148.0	32859911
AllCCS	[M+HCOO]-	148.9	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.	7.09 minutes	32390414
Predicted by Siyang on May 30, 2022	22.3543 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3040.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	828.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	295.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	519.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	383.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	959.0 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	1039.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	128.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1717.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	813.7 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	1750.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	608.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	510.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	623.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	553.8 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	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4-Bis-(1,1-dimethylethyl)-benzene	CC(C)(C)C1=CC=C(C=C1)C(C)(C)C	1514.9	Standard polar	33892256
1,4-Bis-(1,1-dimethylethyl)-benzene	CC(C)(C)C1=CC=C(C=C1)C(C)(C)C	1287.8	Standard non polar	33892256
1,4-Bis-(1,1-dimethylethyl)-benzene	CC(C)(C)C1=CC=C(C=C1)C(C)(C)C	1272.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ru-3900000000-c7d30877280cbc1bde21	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene 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 - 1,4-Bis-(1,1-dimethylethyl)-benzene 10V, Negative-QTOF	splash10-000i-0900000000-ae6ad82260f55fda4042	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene 20V, Negative-QTOF	splash10-000i-0900000000-9c545944d2067ebc5b04	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene 40V, Negative-QTOF	splash10-000i-0900000000-ab08f00fac3eaac79779	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene 10V, Positive-QTOF	splash10-0006-0900000000-39f34e8391ccdf190e1d	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene 20V, Positive-QTOF	splash10-0006-0900000000-7e2cf98f913f6a561aaa	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene 40V, Positive-QTOF	splash10-0036-2900000000-c92e7725309ed7573644	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene 10V, Negative-QTOF	splash10-000i-0900000000-bbd216d2830d6bc964d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene 20V, Negative-QTOF	splash10-000i-0900000000-bbd216d2830d6bc964d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene 40V, Negative-QTOF	splash10-000i-0900000000-731d94965d493e72368b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene 10V, Positive-QTOF	splash10-0006-0900000000-83fdba5a9be8ce7f3f8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene 20V, Positive-QTOF	splash10-0a4l-5900000000-cfe14dc56eca3be34507	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis-(1,1-dimethylethyl)-benzene 40V, Positive-QTOF	splash10-0pbc-9100000000-142755145a08c1d11487	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24922509	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Autism	24130822	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details

Associated Disorders and Diseases

Disease References

Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13895

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 1,4-Bis-(1,1-dimethylethyl)-benzene (HMDB0094670)

MOL for HMDB0094670 (1,4-Bis-(1,1-dimethylethyl)-benzene)

3D MOL for HMDB0094670 (1,4-Bis-(1,1-dimethylethyl)-benzene)

3D SDF for HMDB0094670 (1,4-Bis-(1,1-dimethylethyl)-benzene)

3D-SDF for HMDB0094670 (1,4-Bis-(1,1-dimethylethyl)-benzene)

PDB for HMDB0094670 (1,4-Bis-(1,1-dimethylethyl)-benzene)

3D PDB for HMDB0094670 (1,4-Bis-(1,1-dimethylethyl)-benzene)

SMILES for HMDB0094670 (1,4-Bis-(1,1-dimethylethyl)-benzene)

INCHI for HMDB0094670 (1,4-Bis-(1,1-dimethylethyl)-benzene)

Structure for HMDB0094670 (1,4-Bis-(1,1-dimethylethyl)-benzene)

3D Structure for HMDB0094670 (1,4-Bis-(1,1-dimethylethyl)-benzene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra