Record Information
Version1.0
Creation date2010-04-08 22:09:33 UTC
Update date2018-05-28 23:29:53 UTC
Primary IDFDB011272
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenylmethyl benzeneacetate
DescriptionIt is used in food flavouring.
CAS Number102-16-9
Structure
Thumb
Synonyms
SynonymSource
Benzyl 2-phenylacetic acidGenerator
Acetic acid, phenyl-, benzyl esterHMDB
Benzeneacetic acid, phenylmethyl esterHMDB
Benzyl alpha-toluateHMDB
Benzyl benzeneacetateHMDB
Benzyl phenylacetateHMDB
Benzylphenyl acetateHMDB
Benzylphenylacetate FCCHMDB
FEMA 2149HMDB
Phenylacetic acid, benzyl esterHMDB
Phenylmethyl benzeneacetate, 9ciHMDB
Benzyl α-toluatebiospider
Phenylmethyl benzeneacetate, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP3.72ALOGPS
logP3.48ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.75 m³·mol⁻¹ChemAxon
Polarizability24.79 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H14O2
IUPAC namebenzyl 2-phenylacetate
InChI IdentifierInChI=1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChI KeyMIYFJEKZLFWKLZ-UHFFFAOYSA-N
Isomeric SMILESO=C(CC1=CC=CC=C1)OCC1=CC=CC=C1
Average Molecular Weight226.2705
Monoisotopic Molecular Weight226.099379692
Classification
Description belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • 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
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 PointBp4 165-166°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd17 1.09DFC
Refractive Indexn20D 1.5580DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-6831da3ba6ae0b8c0c19View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9300000000-7ee5d43898f2268fb6d9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-43beb664c9482065b76eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-6831da3ba6ae0b8c0c19View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9300000000-7ee5d43898f2268fb6d9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-43beb664c9482065b76eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-997ce469bfce10b46690View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1490000000-76a343c420e66a1524a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-3920000000-6074d12747e20f6779f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-7efbe310ccee73cebcd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-1890000000-ebc5271668b48aa381e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0170-2920000000-319447e30bd646e7e0ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016u-8900000000-6a346a05ff9083bf1be7View in MoNA
ChemSpider ID54960
ChEMBL IDCHEMBL1303827
KEGG Compound IDNot Available
Pubchem Compound ID60999
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33251
CRC / DFC (Dictionary of Food Compounds) IDFDG02-B:GMK73-N
EAFUS ID332
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021131
SuperScent ID60999
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
honey
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  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.
jasmin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  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