Record Information
Version1.0
Creation date2010-04-08 22:10:01 UTC
Update date2015-07-20 22:47:32 UTC
Primary IDFDB012153
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl acetate
DescriptionFlavouring ingredient
CAS Number103-45-7
Structure
Thumb
Synonyms
SynonymSource
β-phenethyl acetatebiospider
β-phenylethyl acetatebiospider
2-Phenethyl acetatebiospider
2-Phenethyl acetic acidGenerator
2-Phenylethyl acetate, 9CIdb_source
2-Phenylethyl acetic acidGenerator
Acetate b-phenylethyl esterGenerator
Acetate beta-phenylethyl esterGenerator
Acetate β-phenylethyl esterGenerator
Acetate, 2-phenylethyl esterGenerator
Acetate, phenethyl esterGenerator
Acetic acid β-phenylethyl esterbiospider
Acetic acid b-phenylethyl esterGenerator
Acetic acid beta -phenylethyl esterHMDB
Acetic acid beta-phenylethyl esterbiospider
Acetic acid β-phenylethyl esterGenerator
Acetic acid, 2-phenylethyl esterbiospider
Acetic acid, phenethyl esterbiospider
b-Phenethyl acetateGenerator
b-Phenethyl acetic acidGenerator
b-Phenylethyl acetateGenerator
b-Phenylethyl acetic acidGenerator
Benzylcarbinyl acetatebiospider
Benzylcarbinyl acetic acidGenerator
beta -Phenethyl acetateHMDB
beta -Phenylethyl acetateHMDB
Beta-phenethyl acetatebiospider
beta-Phenethyl acetic acidGenerator
Beta-phenylethyl acetatebiospider
beta-Phenylethyl acetic acidGenerator
Ethanol, 2-phenyl-, acetatebiospider
FEMA 2857db_source
Phenethyl acetatedb_source
Phenethyl acetic acidGenerator
Phenethyl alcohol, acetatebiospider
Phenethyl alcohol, acetic acidGenerator
Phenylethyl acetatebiospider
Phenylethyl acetate-βbiospider
Phenylethyl acetate-betaHMDB
β-phenethyl acetateGenerator
β-phenethyl acetic acidGenerator
β-phenylethyl acetateGenerator
β-phenylethyl acetic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.38ALOGPS
logP1.94ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.78 m³·mol⁻¹ChemAxon
Polarizability18.16 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O2
IUPAC name2-phenylethyl acetate
InChI IdentifierInChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI KeyInChIKey=MDHYEMXUFSJLGV-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCCC1=CC=CC=C1
Average Molecular Weight164
Monoisotopic Molecular Weight164
Classification
DescriptionThis compound belongs to the class of chemical entities known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
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 Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting PointMp -31.1°DFC
Boiling PointBp13 118-120°DFC
Experimental Water SolubilityNot Available
Experimental logP2.30HANSCH,C ET AL. (1995)
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9700000000-7f41ba98b537cb7cccbbView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-7900000000-952d038ccd29fcd2a3f2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-9700000000-b8614ae98ed2ee102473View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f6x-9600000000-aeee3186e3cf069e2ea0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-4900000000-4c2bc6e2ddf9cc5d80cdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-5097518360999245ecf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-95adbd07b943670352f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-ddb144347ea8c19f00e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9700000000-dac196c84ec44ca106d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-95adbd07b943670352f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-ddb144347ea8c19f00e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9700000000-dac196c84ec44ca106d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4900000000-5c4930d450c32572502aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-395f138ac9ca21cc8e7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-44e8d7eea55edf0201a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4900000000-5c4930d450c32572502aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-395f138ac9ca21cc8e7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-44e8d7eea55edf0201a4View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID21105987
ChEMBL IDCHEMBL3184025
KEGG Compound IDC12303
Pubchem Compound ID7654
Pubchem Substance IDNot Available
ChEBI ID31988
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33945
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:HDT75-I
EAFUS ID2956
Dr. Duke IDACETIC-ACID-2-PHENYL-ETHYL-ESTER|PHENYLETHYL-ACETATE|2-PHENETHYLACETATE
BIGG IDNot Available
KNApSAcK IDC00035015
HET IDNot Available
Flavornet ID103-45-7
GoodScent IDrw1010031
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
Flavours
FlavorCitations
rose
  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.
honey
  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.
tobacco
  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
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.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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).