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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:15:27 UTC
Update Date2019-01-11 20:01:24 UTC
HMDB IDHMDB0041564
Secondary Accession Numbers
  • HMDB41564
Metabolite Identification
Common Namep-Tolyl phenylacetate
Descriptionp-Tolyl phenylacetate is a flavouring ingredient.
Structure
Data?1547236884
Synonyms
ValueSource
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
DescriptionThis compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylacetic acid derivatives
Direct ParentPhenylacetic acid derivatives
Alternative Parents
Substituents
  • Phenylacetate
  • Phenol ester
  • Toluene
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point76 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9700000000-76bc90418ec85695d94aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9700000000-76bc90418ec85695d94aJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-8910000000-bebc47ffddf3d6ae03c3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1690000000-0fc179be4e6ca1bb9784JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-2910000000-47863ea584a6ebfd2f5dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0693-9500000000-f9745d4c1d1ed5aeb32fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0590000000-f650d45ef7438852e151JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0930000000-dc55709bbfdc01367240JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-3e50c4dad651e31a7655JSpectraViewer | MoNA
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
FoodDB 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
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.. .