Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2019-11-27 17:24:43 UTC
Primary IDFDB013613
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenethyl phenylacetate
Description2-Phenylethyl 2-phenylacetate, also known as 2-phenylethyl 2-phenylacetate or 2-phenylethyl 2-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. 2-Phenylethyl 2-phenylacetate exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. 2-Phenylethyl 2-phenylacetate is a sweet, balsam, and floral. 2-Phenylethyl 2-phenylacetate has been detected, but not quantified in, lindens. This could make 2-phenylethyl 2-phenylacetate a potential biomarker for the consumption of these foods.
CAS Number102-20-5
Structure
Thumb
Synonyms
SynonymSource
2-Phenylethyl 2-phenylacetic acidGenerator
1-Phenylethyl phenylacetateHMDB
2-Phenylethyl alpha -toluateHMDB
2-Phenylethyl alpha-toluateHMDB
2-Phenylethyl benzeneacetateHMDB
2-Phenylethyl phenylacetateHMDB
Acetic acid, phenyl-, phenethyl esterHMDB
alpha -ToluateHMDB
Benzeneacetic acid, 2-phenylethyl esterHMDB
Benzyl carbinyl phenylacetateHMDB
Benzylcarbinyl alpha -toluateHMDB
Benzylcarbinyl alpha-toluateHMDB
Benzylcarbinyl phenylacetateHMDB
beta -Phenylethyl phenylacetateHMDB
beta-Phenylethyl phenylacetateHMDB
FEMA 2866HMDB
Phenethyl alpha -toluateHMDB
Phenethyl alpha-toluateHMDB
Phenylacetic acid, 2-phenylethyl esterHMDB
Phenylacetic acid, phenethyl esterHMDB
Phenylethyl phenylacetateHMDB
α-toluatebiospider
β-phenylethyl phenylacetatebiospider
2-Phenylethyl α-toluatebiospider
Benzylcarbinyl α-toluatebiospider
Beta-phenylethyl phenylacetatebiospider
Phenethyl α-toluatebiospider
Phenethyl phenylacetatedb_source
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.97%; H 6.71%; O 13.32%DFC
Melting PointMp 28°DFC
Boiling PointBp28 210°DFC
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-a76f4bc6bd89012b376aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0790000000-68c03babc02eb30cea69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-0910000000-5a141b839856d468a229View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar3-8910000000-dfa56d5059bd534d932fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0970000000-469d21479b4bf27da048View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-2910000000-fb0ee669adfdc8671c65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-8900000000-e1e358b493bb99bb53a8View in MoNA
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
hyacinth
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  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.
honey
  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.
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).