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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:37 UTC
Update Date2019-07-23 06:10:15 UTC
HMDB IDHMDB0032075
Secondary Accession Numbers
  • HMDB32075
Metabolite Identification
Common Namep-Tolyl acetate
Descriptionp-Tolyl acetate, also known as p-tolyacetic acid or 4-acetoxytoluene, 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 extremely weak basic (essentially neutral) compound (based on its pKa). p-Tolyl acetate is an animal, narcissus, and phenolic tasting compound. Outside of the human body, 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.
Structure
Data?1563862215
Synonyms
ValueSource
p-Cresyl acetateKegg
p-TolyacetateKegg
p-Cresyl acetic acidGenerator
p-Tolyacetic acidGenerator
p-Tolyl acetic acidGenerator
(4-Methylphenyl)acetic acidHMDB
(p-Tolyl)-acetic acidHMDB
(p-Tolyl)acetic acidHMDB
4-AcetoxytolueneHMDB
4-Methyl-benzeneacetic acidHMDB
4-Methylbenzeneacetic acidHMDB
4-Methylbenzoic acid methyl esterHMDB
4-Methylphenyl acetateHMDB
4-Tolyl acetateHMDB
Acetic acid p-cresyl esterHMDB
Acetic acid, 4-methylphenyl esterHMDB
Acetic acid, p-tolyl esterHMDB
Benzeneacetic acid, 4-methyl- (9ci)HMDB
Cresyl acetateHMDB
FEMA 3073HMDB
NarceolHMDB
p-AcetoxytolueneHMDB
p-Cresol acetateHMDB
p-Cresyl acetate FCCHMDB
p-Cresylic acetateHMDB
p-Methylphenyl acetateHMDB
p-Methylphenylacetic acidHMDB
p-Tolyl ethanoateHMDB
p-Tolylacetic acidHMDB
Paracresyl acetateHMDB
TolylacetateHMDB
4-Cresyl acetateHMDB
Para-cresyl acetateHMDB
Tolylacetic acidGenerator
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.11Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.38 g/LALOGPS
logP1.96ALOGPS
logP2.09ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.23 m³·mol⁻¹ChemAxon
Polarizability16.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4900000000-1e63cc956c8aa5d2b50eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-7e9142ca5636b3537762Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4900000000-84f9b68467e23b1b2be6Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1900000000-20ee4619821736a9315bSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4900000000-1e63cc956c8aa5d2b50eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-7e9142ca5636b3537762Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-4900000000-84f9b68467e23b1b2be6Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1900000000-20ee4619821736a9315bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-8900000000-3ba6441286c265e3bf13Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-a6dd8dea636718b76d49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-1900000000-cabc72a995edd08e4292Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9400000000-abf6f090e016fc954f2aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-0900000000-ce78f59a78db591cbb6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-0900000000-af452b60b226fd5f3749Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6900000000-69c7f20dc23dd16cd656Spectrum
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
FoodDB 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
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.. .