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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:15 UTC
Update Date2019-07-23 06:32:29 UTC
HMDB IDHMDB0040428
Secondary Accession Numbers
  • HMDB40428
Metabolite Identification
Common Name2-Phenylethyl formate
Description2-Phenylethyl formate, also known as benzylcarbinyl formate or 2-phenethyl methanoate, 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 formate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenylethyl formate is a bitter, green, and herbal tasting compound. Outside of the human body, 2-Phenylethyl formate is found, on average, in the highest concentration within bilberries. This could make 2-phenylethyl formate a potential biomarker for the consumption of these foods. A formate ester of 2-phenylethanol.
Structure
Data?1563863549
Synonyms
ValueSource
2-Phenethyl methanoateChEBI
Benzylcarbinyl formateChEBI
Benzylcarbinyl methanoateChEBI
beta-Phenethyl formateChEBI
Formic acid phenethyl esterChEBI
2-Phenethyl methanoic acidGenerator
Benzylcarbinyl formic acidGenerator
Benzylcarbinyl methanoic acidGenerator
b-Phenethyl formateGenerator
b-Phenethyl formic acidGenerator
beta-Phenethyl formic acidGenerator
Β-phenethyl formateGenerator
Β-phenethyl formic acidGenerator
Formate phenethyl esterGenerator
2-Phenylethyl formic acidGenerator
2-Fenylethylester kyseliny mravenciHMDB
2-Phenethyl formateHMDB
2-Phenylethyl formate, 9ciHMDB
Benzeneethanol, formateHMDB
Benzyl carbinyl formateHMDB
beta -Phenethyl formateHMDB
beta -Phenylethyl formateHMDB
beta-Phenylethyl formateHMDB
FEMA 2864HMDB
Formic acid, 2-phenylethyl esterHMDB
Formic acid, phenethyl esterHMDB
Phenethyl alcohol, formateHMDB
Phenethyl alcohol, formate (8ci)HMDB
Phenethyl formateHMDB
Phenyl ethyl formateHMDB
Phenylethyl formateHMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name2-phenylethyl formate
Traditional Name2-phenylethyl formate
CAS Registry Number104-62-1
SMILES
O=COCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChI KeyIKDIJXDZEYHZSD-UHFFFAOYSA-N
Chemical Taxonomy
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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP2.14ALOGPS
logP1.89ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.29 m³·mol⁻¹ChemAxon
Polarizability16.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-9700000000-2305889f29c68dad4bf8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-9700000000-2305889f29c68dad4bf8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-85feb91f69b74a5fdfdfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-0900000000-0bdac98c1181bff1827bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-b43676a052e0839eba6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdl-9500000000-e4f0640f3b1e45981af5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-4160a13bcafc3516b0eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-9800000000-64036f75554759305a49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-2e8414ec7048f94cd682Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020161
KNApSAcK IDNot Available
Chemspider ID7425
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7711
PDB IDNot Available
ChEBI ID87417
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .