Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:10:01 UTC
Update date2018-01-23 19:20:41 UTC
Primary IDFDB012154
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl benzoate
DescriptionFlavouring ingredient. 2-Phenylethyl benzoate is found in ceylon cinnamon and linden.
CAS Number94-47-3
Structure
Thumb
Synonyms
SynonymSource
2-Phenylethyl benzoic acidGenerator
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
β-phenethyl benzoatebiospider
β-phenylethyl benzoatebiospider
2-Phenylethyl benzoate, 9CIdb_source
Benzylcarbinyl benzoic acidGenerator
Phenylethyl benzoic acidGenerator
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
Chemical FormulaC15H14O2
IUPAC name2-phenylethyl benzoate
InChI IdentifierInChI=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
Isomeric SMILESO=C(OCCC1=CC=CC=C1)C1=CC=CC=C1
Average Molecular Weight226.2705
Monoisotopic Molecular Weight226.099379692
Classification
Description 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.62%; H 6.24%; O 14.14%DFC
Melting PointNot Available
Boiling PointBp8 177-178°DFC
Experimental Water SolubilityNot Available
Experimental logP4.01HANSCH,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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-4900000000-47ec2ba2cea1fcfe861fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-4900000000-47ec2ba2cea1fcfe861fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-8900000000-d989cb75436c7bb68af9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0690000000-125947ae36dcad3a1dc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0910000000-134e8f40597cacccb249View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6900000000-da512814836c53609701View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0490000000-abd5484986085eb0f684View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-2920000000-2411317c0ade17452b67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9700000000-a5fc3483f7c0f1516c84View in MoNA
ChemSpider ID6926
ChEMBL IDCHEMBL2252208
KEGG Compound IDNot Available
Pubchem Compound ID7194
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33946
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:HDT76-J
EAFUS ID2960
Dr. Duke ID2-PHENYLETHYL-BENZOATE
BIGG IDNot Available
KNApSAcK IDC00035016
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1012671
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
soft
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).