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

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:01:22 UTC
Update Date2022-03-07 03:17:35 UTC
HMDB IDHMDB0059739
Secondary Accession Numbers
  • HMDB59739
Metabolite Identification
Common Name1-Ethyl-3,5-diisopropyl-benzene
Description1-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
Data?1563865969
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv0541 02261312012D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

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

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
Download

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


  Mrv0541 02261312012D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059739

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C14H22

> <MOLECULAR_WEIGHT>
190.3245

> <EXACT_MASS>
190.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.888233414632182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethyl-3,5-bis(propan-2-yl)benzene

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
5.421254171666667

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
64.0818

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-3,5-diisopropylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

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

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

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

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

CCC1=CC(=CC(=C1)C(C)C)C(C)C
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INCHI for HMDB0059739 (1-Ethyl-3,5-diisopropyl-benzene)

InChI=1S/C14H22/c1-6-12-7-13(10(2)3)9-14(8-12)11(4)5/h7-11H,6H2,1-5H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H22
Average Molecular Weight190.3245
Monoisotopic Molecular Weight190.172150704
IUPAC Name1-ethyl-3,5-bis(propan-2-yl)benzene
Traditional Name1-ethyl-3,5-diisopropylbenzene
CAS Registry NumberNot 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 KeyHWWKORYFZUHZKW-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00052 g/LALOGPS
logP5.54ALOGPS
logP5.42ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity64.08 m³·mol⁻¹ChemAxon
Polarizability24.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.54931661259
DarkChem[M-H]-146.26831661259
DeepCCS[M+H]+154.28930932474
DeepCCS[M-H]-151.93130932474
DeepCCS[M-2H]-185.62630932474
DeepCCS[M+Na]+160.59730932474
AllCCS[M+H]+141.932859911
AllCCS[M+H-H2O]+137.832859911
AllCCS[M+NH4]+145.732859911
AllCCS[M+Na]+146.832859911
AllCCS[M-H]-150.732859911
AllCCS[M+Na-2H]-151.632859911
AllCCS[M+HCOO]-152.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Ethyl-3,5-diisopropyl-benzeneCCC1=CC(=CC(=C1)C(C)C)C(C)C1492.9Standard polar33892256
1-Ethyl-3,5-diisopropyl-benzeneCCC1=CC(=CC(=C1)C(C)C)C(C)C1308.3Standard non polar33892256
1-Ethyl-3,5-diisopropyl-benzeneCCC1=CC(=CC(=C1)C(C)C)C(C)C1272.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-1900000000-c2c1335a3f34a7099ee52017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 10V, Positive-QTOFsplash10-0006-0900000000-dad1d234aa6aa949ec9f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 20V, Positive-QTOFsplash10-0006-0900000000-3a12aedb79aa7e1866672017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 40V, Positive-QTOFsplash10-0lfr-6900000000-8184cdc10597123b56042017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 10V, Negative-QTOFsplash10-000i-0900000000-b3c0844a1e9ceb1809932017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 20V, Negative-QTOFsplash10-000i-0900000000-978dd877891c44ff27792017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 40V, Negative-QTOFsplash10-0079-0900000000-9cc5c089cbb66628ecf32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 10V, Negative-QTOFsplash10-000i-0900000000-bbd216d2830d6bc964d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 20V, Negative-QTOFsplash10-000i-0900000000-bbd216d2830d6bc964d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 40V, Negative-QTOFsplash10-00xr-0900000000-3acef39cc8fa5984dd932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 10V, Positive-QTOFsplash10-0006-0900000000-5902acdf54e1210315de2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 20V, Positive-QTOFsplash10-0006-0900000000-195ea1630f985e5af00d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethyl-3,5-diisopropyl-benzene 40V, Positive-QTOFsplash10-00ry-6900000000-e5cafa128ab58a358a702021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleBreast cancer details
Associated Disorders and Diseases
Disease References
Perillyl alcohol administration for cancer treatment
  1. 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 IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound84820
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available