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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:51 UTC

Update Date

2023-02-21 17:19:18 UTC

HMDB ID

HMDB0029825

Secondary Accession Numbers

HMDB29825

Metabolite Identification

Common Name

2,3-Diisopropyl-5-methylphenol

Description

2,3-Diisopropyl-5-methylphenol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 2,3-Diisopropyl-5-methylphenol.

Structure

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

HMDB0029825
     RDKit          3D
2,3-Diisopropyl-5-methylphenol
 34 34  0  0  0  0  0  0  0  0999 V2000
    0.5174    3.9061   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    2.4647   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    2.1367   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    0.8205   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    0.5270   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -0.1846   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -1.5258    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -2.2583   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -1.4419    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    0.0993    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705   -0.9548    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -1.8799   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -0.1738    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    1.4587    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    4.4587    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    4.0051    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936    4.3761   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    2.9258   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    1.2233   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -2.1241    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.5986   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -3.1777   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -2.5702   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -1.8082    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -2.0099    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -0.3613    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.4771    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -1.7199   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -1.7688   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -2.9505   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    0.4420    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.3167   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -0.9632    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    1.7879    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
M  END


  Mrv0541 02241218012D          

 14 14  0  0  0  0            999 V2000
   -1.0703    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029825

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC(C)=CC(O)=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-8(2)11-6-10(5)7-12(14)13(11)9(3)4/h6-9,14H,1-5H3

> <INCHI_KEY>
VCHHFAUHGLYASU-UHFFFAOYSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.59924830570289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2,3-bis(propan-2-yl)phenol

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.673120185

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.662125700136707

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2335572479791646

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
61.46169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-diisopropyl-5-methylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029825
     RDKit          3D
2,3-Diisopropyl-5-methylphenol
 34 34  0  0  0  0  0  0  0  0999 V2000
    0.5174    3.9061   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    2.4647   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    2.1367   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    0.8205   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    0.5270   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -0.1846   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -1.5258    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -2.2583   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -1.4419    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    0.0993    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705   -0.9548    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -1.8799   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -0.1738    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    1.4587    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    4.4587    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    4.0051    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936    4.3761   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    2.9258   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    1.2233   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -2.1241    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.5986   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -3.1777   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -2.5702   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -1.8082    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -2.0099    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -0.3613    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.4771    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -1.7199   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -1.7688   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -2.9505   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    0.4420    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.3167   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -0.9632    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    1.7879    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.998   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.998  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.666  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.663  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.663   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666   1.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.333  -1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.666   3.077   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.998   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.998  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.333   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.998   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.333  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.998  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5    8                                                  
CONECT    7    2                                                            
CONECT    8    6                                                            
CONECT    9    5   11   12                                                  
CONECT   10    4   13   14                                                  
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0029825
HETATM    1  C1  UNL     1       0.517   3.906  -0.163  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.161   2.465  -0.185  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.173   2.137  -0.401  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.565   0.820  -0.341  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.905   0.527  -0.564  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.666  -0.185  -0.071  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.259  -1.526   0.179  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.485  -2.258  -1.084  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.404  -1.442   1.129  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.672   0.099   0.139  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.571  -0.955   0.573  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.018  -1.880  -0.560  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.944  -0.174   0.809  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.058   1.459   0.077  1.00  0.00           C  
HETATM   15  H1  UNL     1      -0.193   4.459   0.537  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.545   4.005   0.170  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.394   4.376  -1.136  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.867   2.926  -0.620  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.588   1.223  -0.820  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.464  -2.124   0.790  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.306  -1.599  -2.013  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.907  -3.178  -1.249  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.581  -2.570  -1.181  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.094  -1.808   2.184  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.281  -2.010   0.860  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.684  -0.361   1.387  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.399  -1.477   1.484  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.335  -1.720  -1.396  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.046  -1.769  -0.890  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.952  -2.950  -0.189  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.915   0.442   1.652  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.099   0.317  -0.202  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.723  -0.963   0.858  1.00  0.00           H  
HETATM   34  H20 UNL     1       2.075   1.788   0.235  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5    6    6
CONECT    5   19
CONECT    6    7   10
CONECT    7    8    9   20
CONECT    8   21   22   23
CONECT    9   24   25   26
CONECT   10   11   14   14
CONECT   11   12   13   27
CONECT   12   28   29   30
CONECT   13   31   32   33
CONECT   14   34
END

HMDB0029825
     RDKit          3D
2,3-Diisopropyl-5-methylphenol
 34 34  0  0  0  0  0  0  0  0999 V2000
    0.5174    3.9061   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    2.4647   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    2.1367   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    0.8205   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    0.5270   -0.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -0.1846   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -1.5258    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -2.2583   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -1.4419    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    0.0993    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705   -0.9548    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -1.8799   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -0.1738    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    1.4587    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    4.4587    0.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    4.0051    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936    4.3761   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    2.9258   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    1.2233   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -2.1241    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -1.5986   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -3.1777   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -2.5702   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -1.8082    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -2.0099    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -0.3613    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -1.4771    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348   -1.7199   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -1.7688   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -2.9505   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    0.4420    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    0.3167   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -0.9632    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    1.7879    0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6-Diisopropyl-m-cresol	HMDB
5-Methyl-2,3-bis(1-methylethyl)phenol, 9ci	HMDB

Chemical Formula

C₁₃H₂₀O

Average Molecular Weight

192.2973

Monoisotopic Molecular Weight

192.151415262

IUPAC Name

5-methyl-2,3-bis(propan-2-yl)phenol

Traditional Name

2,3-diisopropyl-5-methylphenol

CAS Registry Number

76138-68-6

SMILES

CC(C)C1=CC(C)=CC(O)=C1C(C)C

InChI Identifier

InChI=1S/C13H20O/c1-8(2)11-6-10(5)7-12(14)13(11)9(3)4/h6-9,14H,1-5H3

InChI Key

VCHHFAUHGLYASU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Cumene
Phenylpropane
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Benzenoid
Monocyclic benzene moiety
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029825)

Source

Endogenous

Endogenous (HMDB: HMDB0029825)

Plant

Plant (HMDB: HMDB0029825)

Animal

Animal (HMDB: HMDB0029825)

Exogenous

Food

Food (HMDB: HMDB0029825)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029825)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029825)

Lipid metabolism pathway (HMDB: HMDB0029825)

Cellular process

Cell signaling (HMDB: HMDB0029825)

Biochemical process

Lipid transport (HMDB: HMDB0029825)

Role

Biological role

Energy source (HMDB: HMDB0029825)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029825)

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	10.32 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	4.17	ALOGPS
logP	4.67	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.66	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	61.46 m³·mol⁻¹	ChemAxon
Polarizability	23.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.149	31661259
DarkChem	[M-H]-	143.522	31661259
DeepCCS	[M+H]+	152.512	30932474
DeepCCS	[M-H]-	150.154	30932474
DeepCCS	[M-2H]-	183.914	30932474
DeepCCS	[M+Na]+	158.843	30932474
AllCCS	[M+H]+	141.2	32859911
AllCCS	[M+H-H2O]+	137.1	32859911
AllCCS	[M+NH4]+	144.9	32859911
AllCCS	[M+Na]+	146.0	32859911
AllCCS	[M-H]-	148.3	32859911
AllCCS	[M+Na-2H]-	149.1	32859911
AllCCS	[M+HCOO]-	150.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Diisopropyl-5-methylphenol	CC(C)C1=CC(C)=CC(O)=C1C(C)C	2053.9	Standard polar	33892256
2,3-Diisopropyl-5-methylphenol	CC(C)C1=CC(C)=CC(O)=C1C(C)C	1515.2	Standard non polar	33892256
2,3-Diisopropyl-5-methylphenol	CC(C)C1=CC(C)=CC(O)=C1C(C)C	1464.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Diisopropyl-5-methylphenol,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C(C)C)C(C(C)C)=C1	1489.4	Semi standard non polar	33892256
2,3-Diisopropyl-5-methylphenol,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(C)C)C(C(C)C)=C1	1717.0	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 - 2,3-Diisopropyl-5-methylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2900000000-37bae8994272818688e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diisopropyl-5-methylphenol GC-MS (1 TMS) - 70eV, Positive	splash10-006t-3290000000-1a3719abc6d229ca3117	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Diisopropyl-5-methylphenol 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 - 2,3-Diisopropyl-5-methylphenol 10V, Positive-QTOF	splash10-0006-0900000000-756137ef6966da607058	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diisopropyl-5-methylphenol 20V, Positive-QTOF	splash10-0006-0900000000-d2096a9ca8bda522c64b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diisopropyl-5-methylphenol 40V, Positive-QTOF	splash10-0a6u-3900000000-00e409e676476a655aa1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diisopropyl-5-methylphenol 10V, Negative-QTOF	splash10-0006-0900000000-12da9c972aadc8b0db53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diisopropyl-5-methylphenol 20V, Negative-QTOF	splash10-0006-0900000000-3316e599e723bcf82480	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diisopropyl-5-methylphenol 40V, Negative-QTOF	splash10-054n-1900000000-aba3fb051c4e43b1b6dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diisopropyl-5-methylphenol 10V, Negative-QTOF	splash10-0006-0900000000-14436e4d9ff8d032db54	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diisopropyl-5-methylphenol 20V, Negative-QTOF	splash10-0007-0900000000-750a8f45a0c539f6c238	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diisopropyl-5-methylphenol 40V, Negative-QTOF	splash10-053r-0900000000-080cc59f61994a8be5d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diisopropyl-5-methylphenol 10V, Positive-QTOF	splash10-0006-0900000000-642199373cb4eb9f74ce	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diisopropyl-5-methylphenol 20V, Positive-QTOF	splash10-0006-0900000000-fa662b95759db3d8821c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Diisopropyl-5-methylphenol 40V, Positive-QTOF	splash10-0006-5900000000-4b40a85e701e18ce7e7d	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001036

KNApSAcK ID

Not Available

Chemspider ID

30776793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58446461

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1634871

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2,3-Diisopropyl-5-methylphenol (HMDB0029825)

MOL for HMDB0029825 (2,3-Diisopropyl-5-methylphenol)

3D MOL for HMDB0029825 (2,3-Diisopropyl-5-methylphenol)

3D SDF for HMDB0029825 (2,3-Diisopropyl-5-methylphenol)

3D-SDF for HMDB0029825 (2,3-Diisopropyl-5-methylphenol)

PDB for HMDB0029825 (2,3-Diisopropyl-5-methylphenol)

3D PDB for HMDB0029825 (2,3-Diisopropyl-5-methylphenol)

SMILES for HMDB0029825 (2,3-Diisopropyl-5-methylphenol)

INCHI for HMDB0029825 (2,3-Diisopropyl-5-methylphenol)

Structure for HMDB0029825 (2,3-Diisopropyl-5-methylphenol)

3D Structure for HMDB0029825 (2,3-Diisopropyl-5-methylphenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra