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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2014-10-09 19:53:17 UTC

Update Date

2019-07-23 07:17:27 UTC

HMDB ID

HMDB0061923

Secondary Accession Numbers

HMDB61923

Metabolite Identification

Common Name

1,3-Di-tert-butylbenzene

Description

1,3-Di-tert-butylbenzene belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1,3-Di-tert-butylbenzene is possibly neutral. 1,3-Di-tert-butylbenzene, with regard to humans, has been linked to the inborn metabolic disorder celiac disease.

Structure

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

HMDB0061923
     RDKit          3D
1,3-Di-tert-butylbenzene
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.1927    0.7836   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.3050   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.8302    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -1.4940   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.2483    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    1.0996    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.6315    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    1.3211    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.4578    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    0.0610    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -0.6850   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319   -0.9614    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    1.1785   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -0.0550   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    1.3044   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.3246   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.5394   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -1.4830    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -1.4992    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -0.0103    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.2249   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -2.1458   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -2.1014   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    1.3812    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.3065    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    1.7427    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -1.4984   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -1.2045   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.0077   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.6263    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.0121    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -1.8982    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.5097   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    0.7948    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    2.0661    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.7240   -1.0228 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
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 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
  8 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
M  END

HMDB0061923
     RDKit          3D
1,3-Di-tert-butylbenzene
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.1927    0.7836   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.3050   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.8302    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -1.4940   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.2483    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    1.0996    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.6315    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    1.3211    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.4578    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    0.0610    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -0.6850   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319   -0.9614    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    1.1785   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -0.0550   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    1.3044   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.3246   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.5394   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -1.4830    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -1.4992    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -0.0103    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.2249   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -2.1458   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -2.1014   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    1.3812    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.3065    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    1.7427    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -1.4984   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -1.2045   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.0077   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.6263    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.0121    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -1.8982    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.5097   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    0.7948    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    2.0661    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.7240   -1.0228 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
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 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
  8 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
M  END

HEADER    PROTEIN                                 09-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-OCT-14         0                                  
HETATM    1  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.564  -2.104   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   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   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   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    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    7   12                                                       
CONECT   10   11   12                                                       
CONECT   11    8   10   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    HMDB0061923
HETATM    1  C1  UNL     1       3.193   0.784  -1.123  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.475  -0.305  -0.362  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.338  -0.830   0.783  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.216  -1.494  -1.262  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.240   0.248   0.229  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.341   1.100   1.305  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.254   1.632   1.960  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.019   1.321   1.547  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.147   0.458   0.449  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.508   0.061   0.041  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.594  -0.685  -1.268  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.932  -0.961   1.138  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.504   1.178  -0.004  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.033  -0.055  -0.178  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.935   1.304  -0.505  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.731   0.325  -1.992  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.514   1.539  -1.569  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.137  -1.483   0.345  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.670  -1.499   1.388  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.753  -0.010   1.383  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.113  -1.225  -2.330  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.135  -2.146  -1.191  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.383  -2.101  -0.887  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.335   1.381   1.690  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.358   2.306   2.815  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.890   1.743   2.062  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.872  -1.498  -1.351  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.603  -1.205  -1.265  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.626   0.008  -2.124  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.455  -0.626   2.099  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.008  -1.012   1.244  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.452  -1.898   0.859  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.689   1.510  -1.053  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.470   0.795   0.439  1.00  0.00           H  
HETATM   35  H21 UNL     1      -3.217   2.066   0.560  1.00  0.00           H  
HETATM   36  H22 UNL     1      -0.098  -0.724  -1.023  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   26
CONECT    9   10   14   14
CONECT   10   11   12   13
CONECT   11   27   28   29
CONECT   12   30   31   32
CONECT   13   33   34   35
CONECT   14   36
END

HMDB0061923
     RDKit          3D
1,3-Di-tert-butylbenzene
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.1927    0.7836   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.3050   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382   -0.8302    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -1.4940   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.2483    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    1.0996    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    1.6315    1.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    1.3211    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    0.4578    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    0.0610    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -0.6850   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319   -0.9614    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    1.1785   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -0.0550   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    1.3044   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.3246   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.5394   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -1.4830    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -1.4992    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -0.0103    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.2249   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -2.1458   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -2.1014   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    1.3812    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.3065    2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    1.7427    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -1.4984   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -1.2045   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    0.0077   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.6263    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.0121    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -1.8982    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893    1.5097   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    0.7948    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    2.0661    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.7240   -1.0228 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
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 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
  8 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂

Average Molecular Weight

190.3245

Monoisotopic Molecular Weight

190.172150704

IUPAC Name

1,3-di-tert-butylbenzene

Traditional Name

1,3-di-tert-butylbenzene

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

ILNDSSCEZZFNGE-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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0061923)

Excreta

Biofluid or Excreta

Feces (PMID: 21970810)

Source

Exogenous

Exogenous (HMDB: HMDB0061923)

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
Water Solubility	0.00077 g/L	ALOGPS
logP	5.58	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	24.47 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]+	143.346	31661259
DarkChem	[M-H]-	144.575	31661259
DeepCCS	[M+H]+	154.465	30932474
DeepCCS	[M-H]-	152.07	30932474
DeepCCS	[M-2H]-	185.173	30932474
DeepCCS	[M+Na]+	160.516	30932474
AllCCS	[M+H]+	137.5	32859911
AllCCS	[M+H-H2O]+	133.5	32859911
AllCCS	[M+NH4]+	141.3	32859911
AllCCS	[M+Na]+	142.4	32859911
AllCCS	[M-H]-	147.0	32859911
AllCCS	[M+Na-2H]-	147.6	32859911
AllCCS	[M+HCOO]-	148.4	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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	7.19 minutes	32390414
Predicted by Siyang on May 30, 2022	22.6304 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2961.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	838.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	298.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	527.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	371.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	974.2 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	1032.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	120.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1727.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	806.4 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	1776.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	615.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	514.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	630.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	564.7 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	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Di-tert-butylbenzene	CC(C)(C)C1=CC(=CC=C1)C(C)(C)C	1485.6	Standard polar	33892256
1,3-Di-tert-butylbenzene	CC(C)(C)C1=CC(=CC=C1)C(C)(C)C	1271.6	Standard non polar	33892256
1,3-Di-tert-butylbenzene	CC(C)(C)C1=CC(=CC=C1)C(C)(C)C	1208.8	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-Di-tert-butylbenzene EI-B (Non-derivatized)	splash10-004i-4900000000-8003861a59b25e32ed80	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,3-Di-tert-butylbenzene EI-B (Non-derivatized)	splash10-004i-4900000000-8003861a59b25e32ed80	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Di-tert-butylbenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-057l-2900000000-dbe7bb10b7853d1ac4fc	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Di-tert-butylbenzene 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-Di-tert-butylbenzene 10V, Positive-QTOF	splash10-0006-0900000000-3628a8636fb93fbd5bb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 20V, Positive-QTOF	splash10-0006-0900000000-849db4c47a371c679dba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 40V, Positive-QTOF	splash10-054o-2900000000-72fd3f158dc1bd7383fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 10V, Negative-QTOF	splash10-000i-0900000000-3d9e1a6c7fc213b28e89	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 20V, Negative-QTOF	splash10-000i-0900000000-70c2bd0fa5624169bd12	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 40V, Negative-QTOF	splash10-000i-0900000000-877f1ed77cf50fcbd384	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 10V, Negative-QTOF	splash10-000i-0900000000-bbd216d2830d6bc964d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 20V, Negative-QTOF	splash10-000i-0900000000-bbd216d2830d6bc964d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 40V, Negative-QTOF	splash10-052r-0900000000-e436c217fd4bce142e91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 10V, Positive-QTOF	splash10-0006-1900000000-27cbd49c628e8dfab418	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 20V, Positive-QTOF	splash10-0a4r-2900000000-a41e847bb2bc7d1b0db7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 40V, Positive-QTOF	splash10-0zfr-9300000000-851d995842618b8a67cc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected and Quantified	0-318893.959 nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	21970810	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected and Quantified	0-367862.957 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details

Associated Disorders and Diseases

Disease References

Celiac disease
Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]

Associated OMIM IDs

212750 (Celiac disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136810

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

Gerig JT: Solute-solvent interactions probed by intermolecular NOEs. J Org Chem. 2003 Jun 27;68(13):5244-8. [PubMed:12816484 ]
Benniston AC, Harriman A, Howell SL, Sams CA, Zhi YG: Intramolecular excimer formation and delayed fluorescence in sterically constrained pyrene dimers. Chemistry. 2007;13(16):4665-74. [PubMed:17285654 ]
Sang MK, Kim JD, Kim BS, Kim KD: Root treatment with rhizobacteria antagonistic to Phytophthora blight affects anthracnose occurrence, ripening, and yield of pepper fruit in the plastic house and field. Phytopathology. 2011 Jun;101(6):666-78. doi: 10.1094/PHYTO-08-10-0224. [PubMed:21405997 ]
de Oliveira CP, Rodriguez-Lafuente A, Soares Nde F, Nerin C: Multiple headspace-solid-phase microextraction as a powerful tool for the quantitative determination of volatile radiolysis products in a multilayer food packaging material sterilized with gamma-radiation. J Chromatogr A. 2012 Jun 29;1244:61-8. doi: 10.1016/j.chroma.2012.05.013. Epub 2012 May 9. [PubMed:22609166 ]

Showing metabocard for 1,3-Di-tert-butylbenzene (HMDB0061923)

MOL for HMDB0061923 (1,3-Di-tert-butylbenzene)

3D MOL for HMDB0061923 (1,3-Di-tert-butylbenzene)

3D SDF for HMDB0061923 (1,3-Di-tert-butylbenzene)

3D-SDF for HMDB0061923 (1,3-Di-tert-butylbenzene)

PDB for HMDB0061923 (1,3-Di-tert-butylbenzene)

3D PDB for HMDB0061923 (1,3-Di-tert-butylbenzene)

SMILES for HMDB0061923 (1,3-Di-tert-butylbenzene)

INCHI for HMDB0061923 (1,3-Di-tert-butylbenzene)

Structure for HMDB0061923 (1,3-Di-tert-butylbenzene)

3D Structure for HMDB0061923 (1,3-Di-tert-butylbenzene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra