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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

HMDB0029824

Secondary Accession Numbers

HMDB29824

Metabolite Identification

Common Name

2,4-Diisopropyl-3-methylphenol

Description

2,4-Diisopropyl-3-methylphenol, also known as 2,4-diisopropyl-m-cresol, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Based on a literature review very few articles have been published on 2,4-Diisopropyl-3-methylphenol.

Structure

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

HMDB0029824
     RDKit          3D
2,4-Diisopropyl-3-methylphenol
 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.0753   -1.7828    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.4333    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    0.0802   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -0.6024    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -1.2098   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    0.6049    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309    1.3515   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    2.0860   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    1.5579   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    2.3410   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.2779    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -0.3866    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.5870    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -1.0252   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -2.4885    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -1.7211    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -2.2940    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.2455    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -0.7314   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -2.3490   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055   -1.1946   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    0.9692   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    1.3191    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502    0.1601    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    1.8965   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    3.0932   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    3.2708   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.1805    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    0.9580   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.0337    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    1.4077    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -0.7868   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -2.0780   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -0.4854   -1.7099 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  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END


  Mrv0541 02241211472D          

 14 14  0  0  0  0            999 V2000
   -1.4273    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.8563    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
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029824

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
NAOSNNNYJHAZGY-UHFFFAOYSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.573203888569317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2,4-bis(propan-2-yl)phenol

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.673120185

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.864697585578408

> <JCHEM_PKA_STRONGEST_BASIC>
-5.196278289284231

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
61.46169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-diisopropyl-3-methylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029824
     RDKit          3D
2,4-Diisopropyl-3-methylphenol
 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.0753   -1.7828    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.4333    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    0.0802   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -0.6024    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -1.2098   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    0.6049    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309    1.3515   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    2.0860   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    1.5579   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    2.3410   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.2779    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -0.3866    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.5870    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -1.0252   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -2.4885    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -1.7211    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -2.2940    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.2455    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -0.7314   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -2.3490   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055   -1.1946   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    0.9692   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    1.3191    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502    0.1601    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    1.8965   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    3.0932   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    3.2708   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.1805    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    0.9580   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.0337    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    1.4077    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -0.7868   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -2.0780   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -0.4854   -1.7099 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  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 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      -2.664   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.664  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.332  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.003  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.003   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.332   1.922   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.332   3.462   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.332   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.332  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.332  -2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -3.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.002  -3.465   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.332   3.465   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    5   13   14                                                  
CONECT    9    4                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0029824
HETATM    1  C1  UNL     1      -0.075  -1.783   0.884  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.060  -0.433   0.316  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.255   0.080  -0.099  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.492  -0.602   0.172  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.308  -1.210  -0.962  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.500   0.605   0.571  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.231   1.351  -0.601  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.052   2.086  -0.688  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.138   1.558  -0.272  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.283   2.341  -0.377  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.160   0.278   0.236  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.436  -0.387   0.490  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.552   0.587   0.881  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.911  -1.025  -0.872  1.00  0.00           C  
HETATM   15  H1  UNL     1      -0.797  -2.489   0.374  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.227  -1.721   1.993  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.889  -2.294   0.745  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.550  -1.246   1.062  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.230  -0.731  -1.917  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.166  -2.349  -0.980  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.406  -1.195  -0.657  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.822   0.969  -0.419  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.936   1.319   1.140  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.350   0.160   1.071  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.105   1.897  -0.944  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.037   3.093  -1.057  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.289   3.271  -0.710  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.416  -1.180   1.239  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.039   0.958  -0.025  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.283   0.034   1.570  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.175   1.408   1.495  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.003  -0.787  -1.008  1.00  0.00           H  
HETATM   33  H19 UNL     1       2.643  -2.078  -0.941  1.00  0.00           H  
HETATM   34  H20 UNL     1       2.381  -0.485  -1.710  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   11
CONECT    3    4    7
CONECT    4    5    6   18
CONECT    5   19   20   21
CONECT    6   22   23   24
CONECT    7    8    8   25
CONECT    8    9   26
CONECT    9   10   11   11
CONECT   10   27
CONECT   11   12
CONECT   12   13   14   28
CONECT   13   29   30   31
CONECT   14   32   33   34
END

HMDB0029824
     RDKit          3D
2,4-Diisopropyl-3-methylphenol
 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.0753   -1.7828    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.4333    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    0.0802   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -0.6024    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -1.2098   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    0.6049    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309    1.3515   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    2.0860   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    1.5579   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    2.3410   -0.3774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    0.2779    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -0.3866    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.5870    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -1.0252   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -2.4885    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -1.7211    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -2.2940    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.2455    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -0.7314   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -2.3490   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055   -1.1946   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    0.9692   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356    1.3191    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502    0.1601    1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    1.8965   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    3.0932   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    3.2708   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.1805    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    0.9580   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.0337    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    1.4077    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -0.7868   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -2.0780   -0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -0.4854   -1.7099 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  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Diisopropyl-m-cresol	HMDB
3-Methyl-2,4-bis(1-methylethyl)phenol, 9ci	HMDB

Chemical Formula

C₁₃H₂₀O

Average Molecular Weight

192.2973

Monoisotopic Molecular Weight

192.151415262

IUPAC Name

3-methyl-2,4-bis(propan-2-yl)phenol

Traditional Name

2,4-diisopropyl-3-methylphenol

CAS Registry Number

76138-69-7

SMILES

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

InChI Identifier

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

InChI Key

NAOSNNNYJHAZGY-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
M-cresol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029824)
Cell membrane (HMDB: HMDB0029824)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029824)

Source

Endogenous

Endogenous (HMDB: HMDB0029824)

Plant

Plant (HMDB: HMDB0029824)

Exogenous

Food

Food (HMDB: HMDB0029824)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029824)

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	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	0.13 g/L	ALOGPS
logP	4.18	ALOGPS
logP	4.67	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.86	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	23.57 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]+	143.396	31661259
DarkChem	[M-H]-	143.382	31661259
DeepCCS	[M+H]+	154.208	30932474
DeepCCS	[M-H]-	151.85	30932474
DeepCCS	[M-2H]-	185.62	30932474
DeepCCS	[M+Na]+	160.542	30932474
AllCCS	[M+H]+	141.3	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	145.1	32859911
AllCCS	[M+Na]+	146.2	32859911
AllCCS	[M-H]-	148.3	32859911
AllCCS	[M+Na-2H]-	149.2	32859911
AllCCS	[M+HCOO]-	150.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.15 minutes	32390414
Predicted by Siyang on May 30, 2022	19.7908 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.29 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	31.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2384.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	691.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	265.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	439.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	971.5 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	898.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1650.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	662.1 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	1876.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	607.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	497.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	478.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	405.6 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	10.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Diisopropyl-3-methylphenol	CC(C)C1=C(C)C(C(C)C)=C(O)C=C1	2100.2	Standard polar	33892256
2,4-Diisopropyl-3-methylphenol	CC(C)C1=C(C)C(C(C)C)=C(O)C=C1	1503.3	Standard non polar	33892256
2,4-Diisopropyl-3-methylphenol	CC(C)C1=C(C)C(C(C)C)=C(O)C=C1	1485.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Diisopropyl-3-methylphenol,1TMS,isomer #1	CC1=C(C(C)C)C=CC(O[Si](C)(C)C)=C1C(C)C	1501.1	Semi standard non polar	33892256
2,4-Diisopropyl-3-methylphenol,1TBDMS,isomer #1	CC1=C(C(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1C(C)C	1729.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diisopropyl-3-methylphenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3900000000-507eb1add6cb85c3951f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diisopropyl-3-methylphenol GC-MS (1 TMS) - 70eV, Positive	splash10-006t-3390000000-4cc295ab4d8fd04f5e12	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diisopropyl-3-methylphenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diisopropyl-3-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 - 2,4-Diisopropyl-3-methylphenol 10V, Positive-QTOF	splash10-0006-0900000000-248775d05e3bee79fd62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-3-methylphenol 20V, Positive-QTOF	splash10-0006-0900000000-0c71211de2c6af032d96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-3-methylphenol 40V, Positive-QTOF	splash10-0a4i-4900000000-8d96f81f893a07c70d28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-3-methylphenol 10V, Negative-QTOF	splash10-0006-0900000000-d0bda66ab9b262199bdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-3-methylphenol 20V, Negative-QTOF	splash10-0006-0900000000-7faa71e5afdc5129de46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-3-methylphenol 40V, Negative-QTOF	splash10-056v-0900000000-c3230c9998998a1fb105	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-3-methylphenol 10V, Negative-QTOF	splash10-0006-0900000000-14436e4d9ff8d032db54	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-3-methylphenol 20V, Negative-QTOF	splash10-0006-0900000000-1973d5dede229b71b5f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-3-methylphenol 40V, Negative-QTOF	splash10-001r-0900000000-1b2bd965d3297f74cafe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-3-methylphenol 10V, Positive-QTOF	splash10-0006-0900000000-5da38d9823aaeaab41b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-3-methylphenol 20V, Positive-QTOF	splash10-0k9x-1900000000-ba5ee996831e7ffecceb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-3-methylphenol 40V, Positive-QTOF	splash10-0a5c-6900000000-195c76469a234e633c39	2021-09-22	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

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

FDB001035

KNApSAcK ID

Not Available

Chemspider ID

148056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

169279

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1634881

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,4-Diisopropyl-3-methylphenol (HMDB0029824)

MOL for HMDB0029824 (2,4-Diisopropyl-3-methylphenol)

3D MOL for HMDB0029824 (2,4-Diisopropyl-3-methylphenol)

3D SDF for HMDB0029824 (2,4-Diisopropyl-3-methylphenol)

3D-SDF for HMDB0029824 (2,4-Diisopropyl-3-methylphenol)

PDB for HMDB0029824 (2,4-Diisopropyl-3-methylphenol)

3D PDB for HMDB0029824 (2,4-Diisopropyl-3-methylphenol)

SMILES for HMDB0029824 (2,4-Diisopropyl-3-methylphenol)

INCHI for HMDB0029824 (2,4-Diisopropyl-3-methylphenol)

Structure for HMDB0029824 (2,4-Diisopropyl-3-methylphenol)

3D Structure for HMDB0029824 (2,4-Diisopropyl-3-methylphenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra