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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:30 UTC
Update Date2019-07-23 06:05:31 UTC
HMDB IDHMDB0030063
Secondary Accession Numbers
  • HMDB30063
Metabolite Identification
Common NameBenzyl propionate
DescriptionBenzyl propionate, also known as fema 2150, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl propionate is an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl propionate is a sweet, apple, and balsam tasting compound. Outside of the human body, Benzyl propionate has been detected, but not quantified in, muskmelons. This could make benzyl propionate a potential biomarker for the consumption of these foods.
Structure
Data?1563861931
Synonyms
ValueSource
Benzyl propionic acidGenerator
Benzyl N-propionateHMDB
Benzyl propanoateHMDB
Benzyl propionate (natrual)HMDB
Enzyl N-propionateHMDB
FEMA 2150HMDB
Phenylmethyl propanoateHMDB
Phenylmethyl propionateHMDB
Propanoic acid, phenylmethyl esterHMDB
Propionic acid, benzyl esterHMDB
Propionic acid, benzyl ester (6ci,7ci,8ci)HMDB
Benzyl propanoic acidGenerator
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Namebenzyl propanoate
Traditional Namebenzyl propionate
CAS Registry Number122-63-4
SMILES
CCC(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI KeyVHOMAPWVLKRQAZ-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

Route of exposure:

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP2.47ALOGPS
logP2.35ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.65 m³·mol⁻¹ChemAxon
Polarizability18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9400000000-f4b445308e65b99d86beSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-7900000000-109613ef09be02e42d1aSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4l-9700000000-01d3d763e4951c304848Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-054o-9300000000-a80032bb114fcc1ab469Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9400000000-f4b445308e65b99d86beSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-7900000000-109613ef09be02e42d1aSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4l-9700000000-01d3d763e4951c304848Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-054o-9300000000-a80032bb114fcc1ab469Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-22008ecff63150eecc43Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-195744221b14d0e4b3bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9500000000-153742e483a92ea04598Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-98c0a5085b9a5550d216Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-5900000000-5871d9a5bff2968a1f72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9600000000-6d1187842ba9653c9f5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9100000000-da647bb2b51e7cf12c0cSpectrum
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 IDFDB001371
KNApSAcK IDC00034453
Chemspider ID28960
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31219
PDB IDNot Available
ChEBI IDNot Available
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.. .