Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2019-11-26 03:08:43 UTC
Primary IDFDB013613
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenethyl phenylacetate
DescriptionPhenethyl phenylacetate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Phenethyl phenylacetate is a sweet, balsam, and floral tasting compound. Phenethyl phenylacetate has been detected, but not quantified in, lindens (Tilia). This could make phenethyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenethyl phenylacetate.
CAS Number102-20-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0037 g/LALOGPS
logP3.98ALOGPS
logP3.77ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity71.5 m³·mol⁻¹ChemAxon
Polarizability27.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H16O2
IUPAC name2-phenylethyl 2-phenylacetate
InChI IdentifierInChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
InChI KeyZOZIRNMDEZKZHM-UHFFFAOYSA-N
Isomeric SMILESO=C(CC1=CC=CC=C1)OCCC1=CC=CC=C1
Average Molecular Weight240.297
Monoisotopic Molecular Weight240.115029756
Classification
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • 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
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPhenethyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-a76f4bc6bd89012b376aSpectrum
Predicted GC-MSPhenethyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPhenethyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0790000000-68c03babc02eb30cea692016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-0910000000-5a141b839856d468a2292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar3-8910000000-dfa56d5059bd534d932f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0970000000-469d21479b4bf27da0482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-2910000000-fb0ee669adfdc8671c652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-8900000000-e1e358b493bb99bb53a82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0890000000-5d2adb0f2c6f2b539df32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-4900000000-0eac4734e89a642211f02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-64f45e71bfacaa3dab7d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1190000000-e4a3ca2778c7b74f76342021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9320000000-bcc956a5c396cdd3734b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-83386ad3a19b980afab02021-09-24View Spectrum
NMRNot Available
ChemSpider ID7319
ChEMBL IDCHEMBL3183441
KEGG Compound IDNot Available
Pubchem Compound ID7601
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35009
CRC / DFC (Dictionary of Food Compounds) IDFDG02-B:JFO83-U
EAFUS ID2972
Dr. Duke ID2-PHENYLETHYLPHENYLACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1010111
SuperScent ID7601
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
LindenExpected but not quantifiedNot AvailableDUKE
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
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).