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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-02-26 19:01:22 UTC

Update Date

2022-03-07 03:17:35 UTC

HMDB ID

HMDB0059739

Secondary Accession Numbers

HMDB59739

Metabolite Identification

Common Name

1-Ethyl-3,5-diisopropyl-benzene

Description

1-Ethyl-3,5-diisopropyl-benzene belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. 1-Ethyl-3,5-diisopropyl-benzene is possibly neutral.

Structure

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

HMDB0059739
     RDKit          3D
1-Ethyl-3,5-diisopropyl-benzene
 36 36  0  0  0  0  0  0  0  0999 V2000
    0.7609    3.7516    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    3.3061    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    1.8963   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    0.8463    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -0.4630   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.5749    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -2.4874    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -2.4514   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.7351   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.2854   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -0.0344   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.8511   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -0.8410   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.6063   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    3.7976    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    3.0298    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    4.7675    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    3.9337   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    3.4102   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    1.0963    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.1842    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -3.0178    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.9335    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -3.2978    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -2.8867   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -1.9351   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -3.2839   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -1.7439   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    0.9063   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -1.9175   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.4533    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -0.8432    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -0.8069   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.4260   -3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -1.8874   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    2.4221   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
 14  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 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

HMDB0059739
     RDKit          3D
1-Ethyl-3,5-diisopropyl-benzene
 36 36  0  0  0  0  0  0  0  0999 V2000
    0.7609    3.7516    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    3.3061    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    1.8963   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    0.8463    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -0.4630   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.5749    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -2.4874    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -2.4514   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.7351   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.2854   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -0.0344   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.8511   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -0.8410   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.6063   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    3.7976    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    3.0298    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    4.7675    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    3.9337   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    3.4102   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    1.0963    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.1842    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -3.0178    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.9335    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -3.2978    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -2.8867   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -1.9351   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -3.2839   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -1.7439   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    0.9063   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -1.9175   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.4533    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -0.8432    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -0.8069   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.4260   -3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -1.8874   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    2.4221   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
 14  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 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                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0059739
HETATM    1  C1  UNL     1       0.761   3.752   1.472  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.040   3.306   0.050  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.611   1.896  -0.126  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.486   0.846   0.118  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.132  -0.463  -0.031  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.045  -1.575   0.223  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.547  -2.487   1.325  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.282  -2.451  -0.986  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.157  -0.735  -0.444  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.070   0.285  -0.700  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.468  -0.034  -1.149  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.193  -0.851  -0.102  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.462  -0.841  -2.431  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.668   1.606  -0.536  1.00  0.00           C  
HETATM   15  H1  UNL     1      -0.351   3.798   1.566  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.176   3.030   2.174  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.158   4.768   1.585  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.468   3.934  -0.645  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.117   3.410  -0.165  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.476   1.096   0.436  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.032  -1.184   0.544  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.447  -3.018   1.718  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.043  -1.933   2.134  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.903  -3.298   0.895  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.332  -2.887  -1.302  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.825  -1.935  -1.792  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.940  -3.284  -0.645  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.528  -1.744  -0.590  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.002   0.906  -1.288  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.302  -1.917  -0.392  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.221  -0.453   0.034  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.634  -0.843   0.876  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.485  -0.807  -2.835  1.00  0.00           H  
HETATM   34  H20 UNL     1      -1.731  -0.426  -3.179  1.00  0.00           H  
HETATM   35  H21 UNL     1      -2.193  -1.887  -2.156  1.00  0.00           H  
HETATM   36  H22 UNL     1      -1.359   2.422  -0.729  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    4   14
CONECT    4    5   20
CONECT    5    6    9    9
CONECT    6    7    8   21
CONECT    7   22   23   24
CONECT    8   25   26   27
CONECT    9   10   28
CONECT   10   11   14   14
CONECT   11   12   13   29
CONECT   12   30   31   32
CONECT   13   33   34   35
CONECT   14   36
END

HMDB0059739
     RDKit          3D
1-Ethyl-3,5-diisopropyl-benzene
 36 36  0  0  0  0  0  0  0  0999 V2000
    0.7609    3.7516    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    3.3061    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110    1.8963   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    0.8463    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322   -0.4630   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.5749    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473   -2.4874    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -2.4514   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.7351   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.2854   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -0.0344   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -0.8511   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -0.8410   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    1.6063   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    3.7976    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    3.0298    2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581    4.7675    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    3.9337   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    3.4102   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    1.0963    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.1842    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -3.0178    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.9335    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -3.2978    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -2.8867   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -1.9351   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -3.2839   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -1.7439   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    0.9063   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -1.9175   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.4533    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -0.8432    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -0.8069   -2.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.4260   -3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -1.8874   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    2.4221   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
 14  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 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-ethyl-3,5-bis(propan-2-yl)benzene

Traditional Name

1-ethyl-3,5-diisopropylbenzene

CAS Registry Number

Not Available

SMILES

CCC1=CC(=CC(=C1)C(C)C)C(C)C

InChI Identifier

InChI=1S/C14H22/c1-6-12-7-13(10(2)3)9-14(8-12)11(4)5/h7-11H,6H2,1-5H3

InChI Key

HWWKORYFZUHZKW-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: HMDB0059739)

Source

Exogenous

Exogenous (HMDB: HMDB0059739)

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	0.00052 g/L	ALOGPS
logP	5.54	ALOGPS
logP	5.42	ChemAxon
logS	-5.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.08 m³·mol⁻¹	ChemAxon
Polarizability	24.89 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]+	145.549	31661259
DarkChem	[M-H]-	146.268	31661259
DeepCCS	[M+H]+	154.289	30932474
DeepCCS	[M-H]-	151.931	30932474
DeepCCS	[M-2H]-	185.626	30932474
DeepCCS	[M+Na]+	160.597	30932474
AllCCS	[M+H]+	141.9	32859911
AllCCS	[M+H-H2O]+	137.8	32859911
AllCCS	[M+NH4]+	145.7	32859911
AllCCS	[M+Na]+	146.8	32859911
AllCCS	[M-H]-	150.7	32859911
AllCCS	[M+Na-2H]-	151.6	32859911
AllCCS	[M+HCOO]-	152.8	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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	7.59 minutes	32390414
Predicted by Siyang on May 30, 2022	23.1034 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.52 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2689.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	849.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	313.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	556.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	434.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1053.4 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	948.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	135.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1935.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	790.6 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	2096.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	696.2 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	566.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	597.9 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	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Ethyl-3,5-diisopropyl-benzene	CCC1=CC(=CC(=C1)C(C)C)C(C)C	1492.9	Standard polar	33892256
1-Ethyl-3,5-diisopropyl-benzene	CCC1=CC(=CC(=C1)C(C)C)C(C)C	1308.3	Standard non polar	33892256
1-Ethyl-3,5-diisopropyl-benzene	CCC1=CC(=CC(=C1)C(C)C)C(C)C	1272.3	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-Ethyl-3,5-diisopropyl-benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-1900000000-c2c1335a3f34a7099ee5	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Ethyl-3,5-diisopropyl-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-Ethyl-3,5-diisopropyl-benzene 10V, Positive-QTOF	splash10-0006-0900000000-dad1d234aa6aa949ec9f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 20V, Positive-QTOF	splash10-0006-0900000000-3a12aedb79aa7e186667	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 40V, Positive-QTOF	splash10-0lfr-6900000000-8184cdc10597123b5604	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 10V, Negative-QTOF	splash10-000i-0900000000-b3c0844a1e9ceb180993	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 20V, Negative-QTOF	splash10-000i-0900000000-978dd877891c44ff2779	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 40V, Negative-QTOF	splash10-0079-0900000000-9cc5c089cbb66628ecf3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-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-Ethyl-3,5-diisopropyl-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-Ethyl-3,5-diisopropyl-benzene 40V, Negative-QTOF	splash10-00xr-0900000000-3acef39cc8fa5984dd93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 10V, Positive-QTOF	splash10-0006-0900000000-5902acdf54e1210315de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 20V, Positive-QTOF	splash10-0006-0900000000-195ea1630f985e5af00d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 40V, Positive-QTOF	splash10-00ry-6900000000-e5cafa128ab58a358a70	2021-09-23	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

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	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

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

84820

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-Ethyl-3,5-diisopropyl-benzene (HMDB0059739)

MOL for HMDB0059739 (1-Ethyl-3,5-diisopropyl-benzene)

3D MOL for HMDB0059739 (1-Ethyl-3,5-diisopropyl-benzene)

3D SDF for HMDB0059739 (1-Ethyl-3,5-diisopropyl-benzene)

3D-SDF for HMDB0059739 (1-Ethyl-3,5-diisopropyl-benzene)

PDB for HMDB0059739 (1-Ethyl-3,5-diisopropyl-benzene)

3D PDB for HMDB0059739 (1-Ethyl-3,5-diisopropyl-benzene)

SMILES for HMDB0059739 (1-Ethyl-3,5-diisopropyl-benzene)

INCHI for HMDB0059739 (1-Ethyl-3,5-diisopropyl-benzene)

Structure for HMDB0059739 (1-Ethyl-3,5-diisopropyl-benzene)

3D Structure for HMDB0059739 (1-Ethyl-3,5-diisopropyl-benzene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra