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Showing Compound 2-Phenylethyl formate (FDB020161)

Record Information
Version1.0
Creation date2010-04-08 22:14:50 UTC
Update date2019-11-26 03:18:34 UTC
Primary IDFDB020161
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl formate
Description2-Phenylethyl formate, also known as 2-phenethyl methanoate or benzylcarbinyl formate, 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 a bitter, green, and herbal tasting compound. 2-Phenylethyl formate is found, on average, in the highest concentration within bilberries (Vaccinium myrtillus). This could make 2-phenylethyl formate 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 formate.
CAS Number104-62-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
β-phenethyl formatebiospider
β-phenylethyl formatebiospider
2-Phenylethyl formate, 9CIdb_source
Beta-phenylethyl formatebiospider
Phenethyl alcohol, formate (8CI)biospider
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
Chemical FormulaC9H10O2
IUPAC name2-phenylethyl formate
InChI IdentifierInChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChI KeyIKDIJXDZEYHZSD-UHFFFAOYSA-N
Isomeric SMILESO=COCCC1=CC=CC=C1
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
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 71.98%; H 6.71%; O 21.31%DFC
Melting PointNot Available
Boiling PointBp3 73-75°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-MS2-Phenylethyl formate, non-derivatized, GC-MS Spectrumsplash10-0udl-9700000000-2305889f29c68dad4bf8Spectrum
GC-MS2-Phenylethyl formate, non-derivatized, GC-MS Spectrumsplash10-0udl-9700000000-2305889f29c68dad4bf8Spectrum
Predicted GC-MS2-Phenylethyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-85feb91f69b74a5fdfdfSpectrum
Predicted GC-MS2-Phenylethyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-0900000000-0bdac98c1181bff1827b2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-b43676a052e0839eba6a2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdl-9500000000-e4f0640f3b1e45981af52016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-4160a13bcafc3516b0ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-9800000000-64036f75554759305a492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-2e8414ec7048f94cd6822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9100000000-ec589dced7b71e1839d02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-7eab8abf1a5f6561c36c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-946f71fbc3f93585c7fe2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1900000000-d2ba85c6d5fec8c29f642021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-f7cacc8d0e84cdaf571e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9600000000-94daf7860ab1b33d0c1f2021-09-24View Spectrum
NMRNot Available
ChemSpider ID7425
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7711
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40428
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:MLJ82-R
EAFUS ID2964
Dr. Duke IDFORMIC-ACID-2-PHENYL-ETHYL-ESTER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1026431
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. 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.
hyacinth
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
watercress
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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).