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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:43:12 UTC
Update Date2019-01-11 19:47:36 UTC
HMDB IDHMDB0033946
Secondary Accession Numbers
  • HMDB33946
Metabolite Identification
Common Name2-Phenylethyl benzoate
Description2-Phenylethyl benzoate is found in ceylan cinnamon. 2-Phenylethyl benzoate is a flavouring ingredient.
Structure
Data?1547236056
Synonyms
ValueSource
2-Fenylethylester kyseliny benzooveHMDB
2-Phenylethyl benzoate, 9ciHMDB
Benzoic acid, phenethyl esterHMDB
Benzyl carbinyl benzoateHMDB
Benzylcarbinyl benzoateHMDB
beta-Phenethyl benzoateHMDB
beta-Phenylethyl benzoateHMDB
FEMA 2860HMDB
Phenethyl alcohol, benzoateHMDB
Phenethyl benzoateHMDB
PhenethylbenzoateHMDB
Phenylethyl benzoateHMDB
Chemical FormulaC15H14O2
Average Molecular Weight226.2705
Monoisotopic Molecular Weight226.099379692
IUPAC Name2-phenylethyl benzoate
Traditional Name2-phenylethyl benzoate
CAS Registry Number94-47-3
SMILES
O=C(OCCC1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChI KeyOSORMYZMWHVFOZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP4.01Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0076 g/LALOGPS
logP3.86ALOGPS
logP3.99ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity67.45 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)splash10-0udi-4900000000-47ec2ba2cea1fcfe861fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-4900000000-47ec2ba2cea1fcfe861fJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-8900000000-d989cb75436c7bb68af9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0690000000-125947ae36dcad3a1dc4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0910000000-134e8f40597cacccb249JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6900000000-da512814836c53609701JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0490000000-abd5484986085eb0f684JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-2920000000-2411317c0ade17452b67JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9700000000-a5fc3483f7c0f1516c84JSpectraViewer | 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 IDFDB012154
KNApSAcK IDC00035016
Chemspider ID6926
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7194
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.. .