Hmdb loader
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
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, 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
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
Disposition
ProcessNot Available
Role
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
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.49931661259
DarkChem[M-H]-131.78531661259
DeepCCS[M+H]+134.41730932474
DeepCCS[M-H]-131.12930932474
DeepCCS[M-2H]-168.19330932474
DeepCCS[M+Na]+143.73130932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+125.732859911
AllCCS[M+NH4]+134.532859911
AllCCS[M+Na]+135.732859911
AllCCS[M-H]-131.332859911
AllCCS[M+Na-2H]-132.732859911
AllCCS[M+HCOO]-134.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-Tolyl acetateCC(=O)OC1=CC=C(C)C=C11762.1Standard polar33892256
p-Tolyl acetateCC(=O)OC1=CC=C(C)C=C11152.5Standard non polar33892256
p-Tolyl acetateCC(=O)OC1=CC=C(C)C=C11179.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - p-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-4900000000-1e63cc956c8aa5d2b50e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-5900000000-7e9142ca5636b35377622017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-4900000000-84f9b68467e23b1b2be62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-1900000000-20ee4619821736a9315b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-4900000000-1e63cc956c8aa5d2b50e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-5900000000-7e9142ca5636b35377622018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-4900000000-84f9b68467e23b1b2be62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-1900000000-20ee4619821736a9315b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Tolyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-8900000000-3ba6441286c265e3bf132017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Tolyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Tolyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl acetate 10V, Positive-QTOFsplash10-0udi-0900000000-a6dd8dea636718b76d492015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl acetate 20V, Positive-QTOFsplash10-0pb9-1900000000-cabc72a995edd08e42922015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl acetate 40V, Positive-QTOFsplash10-0a6r-9400000000-abf6f090e016fc954f2a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl acetate 10V, Negative-QTOFsplash10-052b-0900000000-ce78f59a78db591cbb6a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl acetate 20V, Negative-QTOFsplash10-0a4j-0900000000-af452b60b226fd5f37492015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl acetate 40V, Negative-QTOFsplash10-0a4i-6900000000-69c7f20dc23dd16cd6562015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl acetate 10V, Negative-QTOFsplash10-0002-0900000000-52536ea1b2265fd6cc392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl acetate 20V, Negative-QTOFsplash10-0a4i-0900000000-c0f2170501c74d6cb2762021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl acetate 40V, Negative-QTOFsplash10-0a4i-6900000000-c01ee153ab9e12a449182021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl acetate 10V, Positive-QTOFsplash10-0zfr-2900000000-aea7f1920cfb7fb647182021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl acetate 20V, Positive-QTOFsplash10-0536-9600000000-dd7d27b2a6ae89d7af722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl acetate 40V, Positive-QTOFsplash10-0fbc-9000000000-d44626cd3d07f0a92d712021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .