Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2018-05-29 18:27:32 UTC
Primary IDFDB010560
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl phenylacetate
DescriptionEthyl phenylacetate is an odoriferous constituent of many plants. It is found in many foods, some of which are apple, grapefruit, guava fruit, papaya, melon, pineapple, wheat bread, crispbread, wines, fruit brandies, shoyu, bael (Aegle marmelos), sake, and ceriman (Monstera deliciosa). It can be used as a flavouring ingredient.
CAS Number101-97-3
Structure
Thumb
Synonyms
SynonymSource
Ethyl 2-phenylacetic acidGenerator
Acetic acid, phenyl-, ethyl esterHMDB
alpha -Toluic acid, ethyl esterHMDB
alpha-Toluic acid, ethyl esterHMDB
Benzeneacetic acid, ethyl esterHMDB
Ethyl 2-phenylethanoateHMDB
Ethyl alpha -toluateHMDB
Ethyl alpha-toluateHMDB
Ethyl benzeneacetateHMDB
Ethyl phenacetateHMDB
Ethyl phenylethanoateHMDB
FEMA 2452HMDB
Phenyl-acetic acid ethyl esterHMDB
Phenyl-acetic acid, ethyl esterHMDB
Phenyl-acetic acid,ethyl esterHMDB
Phenylacetic acid ethyl esterHMDB
Phenylacetic acid, ethyl esterHMDB
EPhA esterMeSH
Ethyl phenylacetateMeSH
Ethyl 2-phenylacetateHMDB
α-toluic acid, ethyl esterbiospider
Alpha-toluic acid, ethyl esterbiospider
Ethyl α-toluatebiospider
ethyl 2-phenylacetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP2.48ALOGPS
logP2.11ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.88 m³·mol⁻¹ChemAxon
Polarizability17.95 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O2
IUPAC nameethyl 2-phenylacetate
InChI IdentifierInChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI KeyDULCUDSUACXJJC-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CC1=CC=CC=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting Point-29.4 oC
Boiling PointBp17.5 120-125° (lit. gives a pressure range)DFC
Experimental Water SolubilityNot Available
Experimental logP2.28HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.03DFC
Refractive Indexn20D 1.4955DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-b8f8cdaf8ff8f6a5959bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9300000000-e27e1342447ce663669fView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014l-6900000000-3a6c958ac8e16909ea78View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-4f677bc70cc721a1e807View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-655799636a95857d47a0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-8ded0cba19ae20da2ad4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-a6bc1d1b1fcb210375efView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-95ebd9a41c4a5c677094View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-b8f8cdaf8ff8f6a5959bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9300000000-e27e1342447ce663669fView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014l-6900000000-3a6c958ac8e16909ea78View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-4f677bc70cc721a1e807View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-655799636a95857d47a0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-8ded0cba19ae20da2ad4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-a6bc1d1b1fcb210375efView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-95ebd9a41c4a5c677094View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-2358189a4981ae85f214View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-ef4293b141e8295baf95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-5900000000-6ecbee0ab5464ff04cfcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-7aac25d61410bf1a9346View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-1900000000-3ab92d6c033662511c79View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-5900000000-d7cd94467cd64f76eb5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9600000000-9f596e763d00848dec57View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-8a2e389bc8a7bee37102View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13885245
ChEMBL IDCHEMBL3183476
KEGG Compound IDNot Available
Pubchem Compound ID7590
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32618
CRC / DFC (Dictionary of Food Compounds) IDFDG02-B:FDG04-D
EAFUS ID1296
Dr. Duke IDETHYL-PHENYLACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID101-97-3
GoodScent IDrw1015111
SuperScent ID7590
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 / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruit
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sweet
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
anise
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
balsam
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
honey
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
melon
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
grapefruit
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
raspberry
  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.
rose
  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.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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).