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Showing metabocard for p-Tolyl acetate (HMDB0032075)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:37 UTC
Update Date2023-02-21 17:21:36 UTC
HMDB IDHMDB0032075
Secondary Accession Numbers
  • HMDB32075
Metabolite Identification
Common Namep-Tolyl acetate
Descriptionp-Tolyl acetate, also known as p-tolyacetic acid, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. p-Tolyl acetate is an animal, narcissus, and phenolic tasting compound. p-Tolyl acetate has been detected, but not quantified in, herbs and spices. This could make p-tolyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on p-Tolyl acetate.
Structure
Data?1677000096
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032075 (p-Tolyl acetate)

  Mrv0541 05061306202D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    0.0000    0.0000    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
    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
    1.4289    2.4750    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0032075 (p-Tolyl acetate)

HMDB0032075
     RDKit          3D
p-Tolyl acetate
 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2070   -0.0588   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    0.0154   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    0.3929   -1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -0.3128    0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995   -0.2279    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.9504    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    1.0972    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    0.0095    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    0.1935    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -1.1800    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -1.2924    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.6291   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    0.9981   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -0.3783    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    1.7981    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    2.0393    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.1597    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    1.2280   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -0.5533   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -2.0194   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -2.2302   -0.0773 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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3D SDF for HMDB0032075 (p-Tolyl acetate)

  Mrv0541 05061306202D          

 11 11  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    0.0000    0.0000    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
    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
    1.4289    2.4750    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032075

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3

> <INCHI_KEY>
CDJJKTLOZJAGIZ-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.316965697823882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylphenyl acetate

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.0939281796666664

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1410482904001125

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.23160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
humibid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032075 (p-Tolyl acetate)

HMDB0032075
     RDKit          3D
p-Tolyl acetate
 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2070   -0.0588   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    0.0154   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    0.3929   -1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -0.3128    0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995   -0.2279    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    0.9504    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    1.0972    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    0.0095    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    0.1935    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -1.1800    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -1.2924    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.6291   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    0.9981   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -0.3783    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    1.7981    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    2.0393    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.1597    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    1.2280   -0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -0.5533   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -2.0194   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -2.2302   -0.0773 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  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0032075 (p-Tolyl acetate)

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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1    3    4                                                  
CONECT    8    2   10   11                                                  
CONECT    9    5    6   11                                                  
CONECT   10    8                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032075 (p-Tolyl acetate)

COMPND    HMDB0032075
HETATM    1  C1  UNL     1       4.207  -0.059  -0.265  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.726   0.015  -0.334  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.159   0.393  -1.397  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.894  -0.313   0.726  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.500  -0.228   0.616  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.132   0.950   0.947  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.498   1.097   0.861  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.226   0.010   0.426  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.719   0.194   0.340  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.625  -1.180   0.089  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.263  -1.292   0.186  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.644  -0.629  -1.107  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.581   0.998  -0.404  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.535  -0.378   0.723  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.439   1.798   1.286  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.983   2.039   1.127  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.183   0.160   1.335  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.866   1.228  -0.085  1.00  0.00           H  
HETATM   19  H8  UNL     1      -4.185  -0.553  -0.320  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.236  -2.019  -0.251  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.232  -2.230  -0.077  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   10
CONECT    9   17   18   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0032075 (p-Tolyl acetate)

CC(=O)OC1=CC=C(C)C=C1
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INCHI for HMDB0032075 (p-Tolyl acetate)

InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name4-methylphenyl acetate
Traditional Namehumibid
CAS Registry Number140-39-6
SMILES
CC(=O)OC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
InChI KeyCDJJKTLOZJAGIZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Toluene
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point208.00 to 212.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1195 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.11Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008790
KNApSAcK IDNot Available
Chemspider ID21106001
KEGG Compound IDC01963
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8797
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .