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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:26:06 UTC

Update Date

2023-02-21 17:24:49 UTC

HMDB ID

HMDB0035447

Secondary Accession Numbers

HMDB35447

Metabolite Identification

Common Name

5-Isopropyl-2-methylphenol acetate

Description

5-Isopropyl-2-methylphenol acetate, also known as carvacryl acetate, 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 5-Isopropyl-2-methylphenol acetate.

Structure

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

HMDB0035447
     RDKit          3D
5-Isopropyl-2-methylphenol acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0544    1.8285    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.9750    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    0.6077    1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    0.5815   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.1988   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.3706   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.3830   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    0.1810    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480    1.0492   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    1.0235    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -1.7572   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -2.3583   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -1.5682   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -2.1428   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    1.1722    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123    2.3108   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    2.6071    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    1.4435   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586   -0.6294    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    1.4360   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.4878   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    1.9443   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    0.5711    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    2.0489    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    1.1058    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.3907   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -3.4350   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -2.9421   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -2.5659    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -1.3730   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

HMDB0035447
     RDKit          3D
5-Isopropyl-2-methylphenol acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0544    1.8285    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.9750    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    0.6077    1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    0.5815   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.1988   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.3706   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.3830   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    0.1810    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480    1.0492   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    1.0235    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -1.7572   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -2.3583   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -1.5682   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -2.1428   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    1.1722    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123    2.3108   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    2.6071    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    1.4435   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586   -0.6294    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    1.4360   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.4878   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    1.9443   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    0.5711    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    2.0489    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    1.1058    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.3907   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -3.4350   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -2.9421   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -2.5659    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -1.3730   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   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      -4.001  -0.770   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    6    9                                                       
CONECT    6    5   11                                                       
CONECT    7   11   12                                                       
CONECT    8    1    2   11                                                  
CONECT    9    3    5   12                                                  
CONECT   10    4   13   14                                                  
CONECT   11    6    7    8                                                  
CONECT   12    7    9   14                                                  
CONECT   13   10                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0035447
HETATM    1  C1  UNL     1       4.054   1.828   0.197  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.862   0.975   0.506  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.585   0.608   1.663  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.045   0.582  -0.519  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.919  -0.199  -0.394  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.330   0.371  -0.177  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.458  -0.383  -0.050  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.805   0.181   0.181  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.248   1.049  -1.001  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.893   1.024   1.419  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.314  -1.757  -0.147  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.084  -2.358  -0.363  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.052  -1.568  -0.488  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.391  -2.143  -0.719  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.943   1.172   0.142  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.912   2.311  -0.800  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.189   2.607   0.988  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.411   1.443  -0.107  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.559  -0.629   0.249  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.380   1.436  -1.569  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.911   0.488  -1.680  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.816   1.944  -0.649  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.585   0.571   2.160  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.303   2.049   1.209  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.905   1.106   1.949  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.193  -2.391  -0.051  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.030  -3.435  -0.438  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.376  -2.942  -1.505  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.740  -2.566   0.265  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.095  -1.373  -1.019  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   13
CONECT    6    7   18
CONECT    7    8   11   11
CONECT    8    9   10   19
CONECT    9   20   21   22
CONECT   10   23   24   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14
CONECT   14   28   29   30
END

HMDB0035447
     RDKit          3D
5-Isopropyl-2-methylphenol acetate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.0544    1.8285    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.9750    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    0.6077    1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    0.5815   -0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.1988   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.3706   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.3830   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    0.1810    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480    1.0492   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    1.0235    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -1.7572   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -2.3583   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -1.5682   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -2.1428   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    1.1722    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123    2.3108   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    2.6071    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    1.4435   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586   -0.6294    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    1.4360   -1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.4878   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157    1.9443   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5854    0.5711    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    2.0489    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    1.1058    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929   -2.3907   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -3.4350   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761   -2.9421   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403   -2.5659    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -1.3730   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Isopropyl-2-methylphenol acetic acid	Generator
2-Methyl-5-(propan-2-yl)phenyl acetic acid	HMDB
Carvacryl acetate	HMDB

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

2-methyl-5-(propan-2-yl)phenyl acetate

Traditional Name

5-isopropyl-2-methylphenyl acetate

CAS Registry Number

6380-28-5

SMILES

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

InChI Identifier

InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3

InChI Key

OXZSUQJHKQOGOK-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
Phenol ester
Cumene
Phenylpropane
Phenoxy compound
Toluene
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen 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: HMDB0035447)

Source

Endogenous

Endogenous (HMDB: HMDB0035447)

Animal

Animal (HMDB: HMDB0035447)

Exogenous

Food

Food (HMDB: HMDB0035447)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0035447)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035447)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035447)

Lipid metabolism pathway (HMDB: HMDB0035447)

Cellular process

Cell signaling (HMDB: HMDB0035447)

Biochemical process

Lipid transport (HMDB: HMDB0035447)

Role

Biological role

Energy source (HMDB: HMDB0035447)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035447)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	29.00 to 30.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	246.50 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	40.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.469 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	3.63	ALOGPS
logP	3.34	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.42 m³·mol⁻¹	ChemAxon
Polarizability	21.82 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]+	147.2	31661259
DarkChem	[M-H]-	144.341	31661259
DeepCCS	[M+H]+	149.728	30932474
DeepCCS	[M-H]-	147.37	30932474
DeepCCS	[M-2H]-	181.164	30932474
DeepCCS	[M+Na]+	155.917	30932474
AllCCS	[M+H]+	140.9	32859911
AllCCS	[M+H-H2O]+	136.7	32859911
AllCCS	[M+NH4]+	144.7	32859911
AllCCS	[M+Na]+	145.9	32859911
AllCCS	[M-H]-	145.7	32859911
AllCCS	[M+Na-2H]-	146.4	32859911
AllCCS	[M+HCOO]-	147.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Isopropyl-2-methylphenol acetate	CC(C)C1=CC(OC(C)=O)=C(C)C=C1	1855.5	Standard polar	33892256
5-Isopropyl-2-methylphenol acetate	CC(C)C1=CC(OC(C)=O)=C(C)C=C1	1381.0	Standard non polar	33892256
5-Isopropyl-2-methylphenol acetate	CC(C)C1=CC(OC(C)=O)=C(C)C=C1	1383.3	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 - 5-Isopropyl-2-methylphenol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f76-3900000000-e5ceb89f8589de4e0102	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Isopropyl-2-methylphenol acetate 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 - 5-Isopropyl-2-methylphenol acetate 10V, Positive-QTOF	splash10-0006-0900000000-c9ecc0ac409494c257ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 20V, Positive-QTOF	splash10-0f89-1900000000-177d972dd8255501e995	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 40V, Positive-QTOF	splash10-001i-4900000000-bdbaca65301884624537	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 10V, Negative-QTOF	splash10-0007-0900000000-1f91c198965efa0752bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 20V, Negative-QTOF	splash10-0005-2900000000-7a9d7f71baac8dba227c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 40V, Negative-QTOF	splash10-053v-3900000000-d56210d6fcebfd7d18cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 10V, Positive-QTOF	splash10-0006-1900000000-97416ecf97cf32375c0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 20V, Positive-QTOF	splash10-0a4i-0900000000-8aa7b12716d5cee6fb36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 40V, Positive-QTOF	splash10-05ox-6900000000-f2fe51778a147e71c026	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 10V, Negative-QTOF	splash10-0006-0900000000-613fccfce80b4aab1373	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 20V, Negative-QTOF	splash10-052b-3900000000-693eb97782b5ec4f3ba6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Isopropyl-2-methylphenol acetate 40V, Negative-QTOF	splash10-0536-9400000000-5900912f20c8caadc714	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]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	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

FDB014131

KNApSAcK ID

C00053118

Chemspider ID

72946

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

80792

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1416531

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 5-Isopropyl-2-methylphenol acetate (HMDB0035447)

MOL for HMDB0035447 (5-Isopropyl-2-methylphenol acetate)

3D MOL for HMDB0035447 (5-Isopropyl-2-methylphenol acetate)

3D SDF for HMDB0035447 (5-Isopropyl-2-methylphenol acetate)

3D-SDF for HMDB0035447 (5-Isopropyl-2-methylphenol acetate)

PDB for HMDB0035447 (5-Isopropyl-2-methylphenol acetate)

3D PDB for HMDB0035447 (5-Isopropyl-2-methylphenol acetate)

SMILES for HMDB0035447 (5-Isopropyl-2-methylphenol acetate)

INCHI for HMDB0035447 (5-Isopropyl-2-methylphenol acetate)

Structure for HMDB0035447 (5-Isopropyl-2-methylphenol acetate)

3D Structure for HMDB0035447 (5-Isopropyl-2-methylphenol acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra