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Showing Compound p-Tolyl acetate (FDB008790)

Record Information
Version1.0
Creation date2010-04-08 22:08:15 UTC
Update date2019-11-26 03:03:13 UTC
Primary IDFDB008790
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number140-39-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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, MeSH
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 acetateMeSH, HMDB
Para-cresyl acetateMeSH, HMDB
Tolylacetic acidGenerator
(p-tolyl)acetic acidbiospider
Acetic acid p-cresyl esterbiospider
Acetic acid, (p-tolyl)-biospider
Acetic acid, p-tolyl esterbiospider
Benzeneacetic acid, 4-methyl-biospider
Benzeneacetic acid, 4-methyl- (9CI)biospider
Cresyl acetate, p-biospider
Cresylic acetate, p-biospider
P-acetoxytoluenebiospider
P-cresol acetatebiospider
P-cresyl acetatebiospider
P-cresyl acetate FCCbiospider
P-Cresyl acetic acidGenerator
P-cresylic acetatebiospider
P-methylphenyl acetatebiospider
P-methylphenylacetic acidbiospider
P-tolyacetatebiospider
P-Tolyacetic acidGenerator
p-Tolyl acetatedb_source
P-tolyl ethanoatebiospider
P-tolylacetic acidbiospider
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
Chemical FormulaC9H10O2
IUPAC name4-methylphenyl acetate
InChI IdentifierInChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
InChI KeyCDJJKTLOZJAGIZ-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OC1=CC=C(C)C=C1
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.98%; H 6.71%; O 21.31%DFC
Melting PointNot Available
Boiling PointBp 212-213°DFC
Experimental Water SolubilityNot Available
Experimental logP2.11HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSp-Tolyl acetate, non-derivatized, GC-MS Spectrumsplash10-0a4i-4900000000-1e63cc956c8aa5d2b50eSpectrum
GC-MSp-Tolyl acetate, non-derivatized, GC-MS Spectrumsplash10-0a4i-5900000000-7e9142ca5636b3537762Spectrum
GC-MSp-Tolyl acetate, non-derivatized, GC-MS Spectrumsplash10-0a4i-4900000000-84f9b68467e23b1b2be6Spectrum
GC-MSp-Tolyl acetate, non-derivatized, GC-MS Spectrumsplash10-0a4i-1900000000-20ee4619821736a9315bSpectrum
GC-MSp-Tolyl acetate, non-derivatized, GC-MS Spectrumsplash10-0a4i-4900000000-1e63cc956c8aa5d2b50eSpectrum
GC-MSp-Tolyl acetate, non-derivatized, GC-MS Spectrumsplash10-0a4i-5900000000-7e9142ca5636b3537762Spectrum
GC-MSp-Tolyl acetate, non-derivatized, GC-MS Spectrumsplash10-0a4i-4900000000-84f9b68467e23b1b2be6Spectrum
GC-MSp-Tolyl acetate, non-derivatized, GC-MS Spectrumsplash10-0a4i-1900000000-20ee4619821736a9315bSpectrum
Predicted GC-MSp-Tolyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-8900000000-3ba6441286c265e3bf13Spectrum
Predicted GC-MSp-Tolyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSp-Tolyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-a6dd8dea636718b76d492015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-1900000000-cabc72a995edd08e42922015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9400000000-abf6f090e016fc954f2a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-0900000000-ce78f59a78db591cbb6a2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-0900000000-af452b60b226fd5f37492015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6900000000-69c7f20dc23dd16cd6562015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-52536ea1b2265fd6cc392021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-c0f2170501c74d6cb2762021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6900000000-c01ee153ab9e12a449182021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-2900000000-aea7f1920cfb7fb647182021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0536-9600000000-dd7d27b2a6ae89d7af722021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbc-9000000000-d44626cd3d07f0a92d712021-09-24View Spectrum
NMRNot Available
ChemSpider ID21106001
ChEMBL IDCHEMBL501246
KEGG Compound IDC01963
Pubchem Compound ID8797
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32075
CRC / DFC (Dictionary of Food Compounds) IDDXH45-J:DXH46-K
EAFUS ID3689
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003891
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
narcissus
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
animal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference