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Showing Compound phenylethylbenzoate (FDB031103)

Record Information
Version1.0
Creation date2015-05-07 21:01:07 UTC
Update date2025-11-19 03:03:02 UTC
Primary IDFDB031103
Secondary Accession Numbers
  • FDB012154
Chemical Information
FooDB Namephenylethylbenzoate
Description2-phenylethyl benzoate, also known as benzylcarbinyl benzoate, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. 2-phenylethyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-phenylethyl benzoate is a balsam, floral, and honey tasting compound found in ceylon cinnamon and linden, which makes 2-phenylethyl benzoate a potential biomarker for the consumption of these food products.
CAS Number94-47-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Benzoic acid 2-phenylethyl esterChEBI
Benzoic acid phenethyl esterChEBI
Benzoic acid, 2-phenylethyl esterChEBI
Benzoic acid, phenethyl esterChEBI
Benzyl carbinyl benzoateChEBI
Benzylcarbinyl benzoateChEBI
Phenethyl alcohol, benzoateChEBI
Phenylethyl benzoateChEBI
Benzoate 2-phenylethyl esterGenerator
Benzoate phenethyl esterGenerator
Benzoate, 2-phenylethyl esterGenerator
Benzoate, phenethyl esterGenerator
Benzyl carbinyl benzoic acidGenerator
Benzylcarbinyl benzoic acidGenerator
Phenethyl alcohol, benzoic acidGenerator
Phenylethyl benzoic acidGenerator
2-Phenylethyl benzoic acidGenerator
2-Fenylethylester kyseliny benzooveHMDB
2-Phenylethyl benzoate, 9ciHMDB
beta-Phenethyl benzoateHMDB
beta-Phenylethyl benzoateHMDB
FEMA 2860HMDB
Phenethyl benzoateHMDB
PhenethylbenzoateHMDB
Phenylethylbenzoic acidHMDB
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Phenylethyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0udi-4900000000-47ec2ba2cea1fcfe861fSpectrum
GC-MS2-Phenylethyl benzoate, non-derivatized, GC-MS Spectrumsplash10-0udi-4900000000-47ec2ba2cea1fcfe861fSpectrum
Predicted GC-MS2-Phenylethyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-8900000000-d989cb75436c7bb68af9Spectrum
Predicted GC-MS2-Phenylethyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0690000000-125947ae36dcad3a1dc42016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0910000000-134e8f40597cacccb2492016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6900000000-da512814836c536097012016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0490000000-abd5484986085eb0f6842016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-2920000000-2411317c0ade17452b672016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9700000000-a5fc3483f7c0f1516c842016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0920000000-da4ddafb3dd6d5fcc1b32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-d892c819d5644925b54c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9700000000-10a42656893b123b20972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-5ba788c974ba030898302021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-9400000000-b83ca00e9a7a0df0b8a72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-88efe8a01d6b816df1b12021-09-22View Spectrum
NMRNot Available
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 IDHMDB0033946
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00035016
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference