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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:15:27 UTC
Update Date2022-03-07 02:57:04 UTC
HMDB IDHMDB0041564
Secondary Accession Numbers
  • HMDB41564
Metabolite Identification
Common Namep-Tolyl phenylacetate
Descriptionp-Tolyl phenylacetate 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 phenylacetate is an animal, honey, and hyacinth tasting compound. Based on a literature review very few articles have been published on p-Tolyl phenylacetate.
Structure
Data?1563863677
Synonyms
ValueSource
p-Tolyl phenylacetic acidGenerator
4-Methylphenyl benzeneacetateHMDB
4-Methylphenyl phenylacetateHMDB
Acetic acid, phenyl-, P-tolyl esterHMDB
Acetic acid, phenyl-, P-tolyl ester (6ci,7ci,8ci)HMDB
Benzeneacetic acid, 4-methylphenyl esterHMDB
FEMA 3077HMDB
P-Cresyl alpha -toluateHMDB
P-Cresyl alpha-toluateHMDB
P-Cresyl phenylacetateHMDB
P-Methylphenyl alpha-toluateHMDB
P-Methylphenyl phenylacetateHMDB
P-Tolyl alpha -toluateHMDB
P-Tolyl alpha-toluateHMDB
Phenylacetic acid P-cresyl esterHMDB
Phenylacetic acid, P-tolyl esterHMDB
Chemical FormulaC15H14O2
Average Molecular Weight226.275
Monoisotopic Molecular Weight226.099379691
IUPAC Name4-methylphenyl 2-phenylacetate
Traditional Name4-methylphenyl phenylacetate
CAS Registry Number101-94-0
SMILES
CC1=CC=C(OC(=O)CC2=CC=CC=C2)C=C1
InChI Identifier
InChI=1S/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChI KeyOJEQSSJFSNLMLB-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 DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point76 °CNot Available
Boiling Point310.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility16.59 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.790The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0063 g/LALOGPS
logP3.87ALOGPS
logP3.93ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity66.95 m³·mol⁻¹ChemAxon
Polarizability25.27 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.35331661259
DarkChem[M-H]-153.86331661259
DeepCCS[M+H]+152.43130932474
DeepCCS[M-H]-150.03530932474
DeepCCS[M-2H]-183.0830932474
DeepCCS[M+Na]+158.43330932474
AllCCS[M+H]+151.232859911
AllCCS[M+H-H2O]+147.132859911
AllCCS[M+NH4]+155.032859911
AllCCS[M+Na]+156.132859911
AllCCS[M-H]-155.932859911
AllCCS[M+Na-2H]-155.632859911
AllCCS[M+HCOO]-155.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-Tolyl phenylacetateCC1=CC=C(OC(=O)CC2=CC=CC=C2)C=C12563.0Standard polar33892256
p-Tolyl phenylacetateCC1=CC=C(OC(=O)CC2=CC=CC=C2)C=C11840.8Standard non polar33892256
p-Tolyl phenylacetateCC1=CC=C(OC(=O)CC2=CC=CC=C2)C=C11842.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - p-Tolyl phenylacetate EI-B (Non-derivatized)splash10-014l-9700000000-76bc90418ec85695d94a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - p-Tolyl phenylacetate EI-B (Non-derivatized)splash10-014l-9700000000-76bc90418ec85695d94a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Tolyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-8910000000-bebc47ffddf3d6ae03c32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Tolyl phenylacetate 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 phenylacetate 10V, Positive-QTOFsplash10-004i-1690000000-0fc179be4e6ca1bb97842016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 20V, Positive-QTOFsplash10-066r-2910000000-47863ea584a6ebfd2f5d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 40V, Positive-QTOFsplash10-0693-9500000000-f9745d4c1d1ed5aeb32f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 10V, Negative-QTOFsplash10-004i-0590000000-f650d45ef7438852e1512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 20V, Negative-QTOFsplash10-0a4i-0930000000-dc55709bbfdc013672402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 40V, Negative-QTOFsplash10-0a4i-4900000000-3e50c4dad651e31a76552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 10V, Positive-QTOFsplash10-004i-3390000000-571a6305071de33d51b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 20V, Positive-QTOFsplash10-0006-9730000000-16aeac782e4d84b78cf12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 40V, Positive-QTOFsplash10-0006-9200000000-ec677e39a7b458044fc42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 10V, Negative-QTOFsplash10-0a6r-0980000000-bacb5b8d0eb3880b91102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 20V, Negative-QTOFsplash10-0a4i-0900000000-bf59f0dd4bb1e8e2a9182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 40V, Negative-QTOFsplash10-0a4i-9800000000-0ce52edcf13fe3332ef32021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB021553
KNApSAcK IDNot Available
Chemspider ID54958
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60997
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003971
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.. .