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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:49 UTC
Update Date2022-03-07 02:53:24 UTC
HMDB IDHMDB0032620
Secondary Accession Numbers
  • HMDB32620
Metabolite Identification
Common 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.
Structure
Data?1563862283
Synonyms
ValueSource
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
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name1-phenylethyl acetate
Traditional Namemethylphenylcarbinyl acetate
CAS Registry Number93-92-5
SMILES
CC(OC(C)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
InChI KeyQUMXDOLUJCHOAY-UHFFFAOYSA-N
Chemical Taxonomy
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
Disposition

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point94.00 to 95.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility481.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.351 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.15731661259
DarkChem[M-H]-134.10331661259
DeepCCS[M+H]+133.44830932474
DeepCCS[M-H]-130.530932474
DeepCCS[M-2H]-167.16730932474
DeepCCS[M+Na]+142.67330932474
AllCCS[M+H]+135.532859911
AllCCS[M+H-H2O]+131.132859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.832859911
AllCCS[M-H]-136.632859911
AllCCS[M+Na-2H]-137.732859911
AllCCS[M+HCOO]-139.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Phenylethyl acetateCC(OC(C)=O)C1=CC=CC=C11738.7Standard polar33892256
1-Phenylethyl acetateCC(OC(C)=O)C1=CC=CC=C11186.4Standard non polar33892256
1-Phenylethyl acetateCC(OC(C)=O)C1=CC=CC=C11215.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Phenylethyl acetate EI-B (Non-derivatized)splash10-0zou-6900000000-fa56fe4a4c07ec5d13132017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethyl acetate EI-B (Non-derivatized)splash10-0zou-6900000000-fa56fe4a4c07ec5d13132018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylethyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-fd7cde560dfaf7e7cc722016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylethyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylethyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 10V, Positive-QTOFsplash10-014i-0900000000-b21b047c887a850a098c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 20V, Positive-QTOFsplash10-0ab9-1900000000-ee78a7a7f11a24173c772016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 40V, Positive-QTOFsplash10-0a4i-5900000000-196facb1d7c6c25de85e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 10V, Negative-QTOFsplash10-03di-1900000000-08c1935958a9d36e3e4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 20V, Negative-QTOFsplash10-0229-4900000000-5c90f58daca8fc4b78ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 40V, Negative-QTOFsplash10-056r-9400000000-d03d1ce39c294d793e822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 10V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 20V, Negative-QTOFsplash10-0a4i-9100000000-e6fa59c414875c65dfaa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 40V, Negative-QTOFsplash10-052f-9000000000-03f86e9abe21169f212a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 10V, Positive-QTOFsplash10-0a4i-0900000000-27425e6acf4766d85e8b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 20V, Positive-QTOFsplash10-0a4i-3900000000-fec00f579b482fd685712021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl acetate 40V, Positive-QTOFsplash10-0kdl-9600000000-01cf0af07e60ee9939a52021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010563
KNApSAcK IDNot Available
Chemspider ID56133
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62341
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1011092
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .