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2-Phenylethyl acetate (FDB012153)

Record Information
Version1.0
Creation date2010-04-08 22:10:01 UTC
Update date2019-11-26 03:06:17 UTC
Primary IDFDB012153
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl acetate
Description2-Phenylethyl acetate, also known as 2-phenethyl acetic acid or benzylcarbinyl acetate, 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 acetate is a sweet, floral, and fruity tasting compound. 2-Phenylethyl acetate is found, on average, in the highest concentration within a few different foods, such as ceylon cinnamons (Cinnamomum verum), red wine, and beer and in a lower concentration in cloves (Syzygium aromaticum) and white wine. 2-Phenylethyl acetate has also been detected, but not quantified in, several different foods, such as grapefruits (Citrus X paradisi), kiwis (Actinidia chinensis), bitter gourds (Momordica charantia), amaranths (Amaranthus), and abiyuches (Crateva religiosa). This could make 2-phenylethyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenylethyl acetate.
CAS Number103-45-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 KeyMDHYEMXUFSJLGV-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCCC1=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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Phenylethyl acetate, non-derivatized, GC-MS Spectrumsplash10-0a4l-9700000000-7f41ba98b537cb7cccbbSpectrum
GC-MS2-Phenylethyl acetate, non-derivatized, GC-MS Spectrumsplash10-0a4l-7900000000-952d038ccd29fcd2a3f2Spectrum
GC-MS2-Phenylethyl acetate, non-derivatized, GC-MS Spectrumsplash10-0udl-9700000000-b8614ae98ed2ee102473Spectrum
GC-MS2-Phenylethyl acetate, non-derivatized, GC-MS Spectrumsplash10-0f6x-9600000000-aeee3186e3cf069e2ea0Spectrum
GC-MS2-Phenylethyl acetate, non-derivatized, GC-MS Spectrumsplash10-0udi-4900000000-4c2bc6e2ddf9cc5d80cdSpectrum
GC-MS2-Phenylethyl acetate, non-derivatized, GC-MS Spectrumsplash10-0a4l-9700000000-7f41ba98b537cb7cccbbSpectrum
GC-MS2-Phenylethyl acetate, non-derivatized, GC-MS Spectrumsplash10-0a4l-7900000000-952d038ccd29fcd2a3f2Spectrum
GC-MS2-Phenylethyl acetate, non-derivatized, GC-MS Spectrumsplash10-0udl-9700000000-b8614ae98ed2ee102473Spectrum
GC-MS2-Phenylethyl acetate, non-derivatized, GC-MS Spectrumsplash10-0f6x-9600000000-aeee3186e3cf069e2ea0Spectrum
GC-MS2-Phenylethyl acetate, non-derivatized, GC-MS Spectrumsplash10-0udi-4900000000-4c2bc6e2ddf9cc5d80cdSpectrum
Predicted GC-MS2-Phenylethyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-5097518360999245ecf3Spectrum
Predicted GC-MS2-Phenylethyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Phenylethyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-95adbd07b943670352f62015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-ddb144347ea8c19f00e72015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9700000000-dac196c84ec44ca106d82015-05-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-95adbd07b943670352f62015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-ddb144347ea8c19f00e72015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9700000000-dac196c84ec44ca106d82015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4900000000-5c4930d450c32572502a2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-395f138ac9ca21cc8e7e2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-44e8d7eea55edf0201a42015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-4900000000-5c4930d450c32572502a2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-395f138ac9ca21cc8e7e2015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-44e8d7eea55edf0201a42015-05-27View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-1b234ce3a2fda0adcf5e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-f251b49599f6045e682a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-a0fc8ff6174f0b2b09192021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-a85cf40ee4556e18728f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9200000000-c9f467b09ec0ef6a54122021-09-24View Spectrum
NMRNot Available
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
Food Biomarker OntologyNot Available
VMH 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).