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Showing Compound 1-Phenylethyl acetate (FDB010563)

Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2019-11-26 03:03:49 UTC
Primary IDFDB010563
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Phenylethyl acetate
Description1-Phenylethyl acetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylethyl acetate is a gardenia, green, and leafy tasting compound. 1-Phenylethyl acetate is found, on average, in the highest concentration within cloves (Syzygium aromaticum). 1-Phenylethyl acetate has also been detected, but not quantified in, pears (Pyrus communis). This could make 1-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 1-Phenylethyl acetate.
CAS Number93-92-5
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
1-Phenylethyl acetic acidGenerator
alpha-Methylbenzyl acetateMeSH
(+/-)-alpha-methylbenzyl acetateHMDB
alpha-Methylbenzenemethanol acetateHMDB
alpha-Methylbenzyl alcohol acetateHMDB
alpha-Phenylethyl acetateHMDB
Benzenemethanol, alpha-methyl-, 1-acetateHMDB
Benzenemethanol, alpha-methyl-, acetateHMDB
Benzyl alcohol, alpha-methyl-, acetateHMDB
FEMA 2684HMDB
Gardeniol IIHMDB
GardenolHMDB
Methyl phenyl carbinyl acetateHMDB
Methylphenylcarbinol acetateHMDB
Methylphenylcarbinyl acetateHMDB, MeSH
Phenylmethylcarbinyl acetateHMDB
Sec-phenethyl acetateHMDB
Sec-phenylethyl acetateHMDB
Styrallyl acetateHMDB
Styralyl acetateHMDB
Styrylallyl acetateHMDB
Ethyl phenyl carbinyl acetateMeSH
alpha-Methyl benzyl alcohol acetateMeSH
(±)-alpha-Methylbenzyl acetatemanual
1-Phenylethyl acetatedb_source
Alpha-methylbenzenemethanol acetatebiospider
Alpha-methylbenzyl acetatebiospider
Alpha-methylbenzyl alcohol acetatebiospider
Alpha-phenylethyl acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.27 g/LALOGPS
logP2.7ALOGPS
logP2.06ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.44 m³·mol⁻¹ChemAxon
Polarizability17.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O2
IUPAC name1-phenylethyl acetate
InChI IdentifierInChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
InChI KeyQUMXDOLUJCHOAY-UHFFFAOYSA-N
Isomeric SMILESCC(OC(C)=O)C1=CC=CC=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
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
Ontology
OntologyNo ontology term
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 PointNot Available
Boiling PointBp4 72-73°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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSMethylbenzyl acetate (mixed o-, m-, p-), non-derivatized, GC-MS Spectrumsplash10-0zou-6900000000-fa56fe4a4c07ec5d1313Spectrum
GC-MSMethylbenzyl acetate (mixed o-, m-, p-), non-derivatized, GC-MS Spectrumsplash10-0zou-6900000000-fa56fe4a4c07ec5d1313Spectrum
Predicted GC-MSMethylbenzyl acetate (mixed o-, m-, p-), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-3900000000-fd7cde560dfaf7e7cc72Spectrum
Predicted GC-MSMethylbenzyl acetate (mixed o-, m-, p-), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSMethylbenzyl acetate (mixed o-, m-, p-), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-b21b047c887a850a098c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-ee78a7a7f11a24173c772016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5900000000-196facb1d7c6c25de85e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-08c1935958a9d36e3e4e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-4900000000-5c90f58daca8fc4b78ba2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9400000000-d03d1ce39c294d793e822016-08-03View 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-9100000000-e6fa59c414875c65dfaa2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-03f86e9abe21169f212a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-27425e6acf4766d85e8b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3900000000-fec00f579b482fd685712021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdl-9600000000-01cf0af07e60ee9939a52021-09-24View Spectrum
NMRNot Available
ChemSpider ID56133
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62341
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32620
CRC / DFC (Dictionary of Food Compounds) IDFDH31-O:FDH38-V
EAFUS ID2257
Dr. Duke IDSTYRALYL-ACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1011091
SuperScent ID62341
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
gardenia
  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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rhubarb
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  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).