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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:59:08 UTC
Update Date2019-07-23 06:24:39 UTC
HMDB IDHMDB0037728
Secondary Accession Numbers
  • HMDB37728
Metabolite Identification
Common Name2-Furanylmethyl propanoate
Description2-Furanylmethyl propanoate, also known as 2-furfuryl propanoate or fema 3346, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Furanylmethyl propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Furanylmethyl propanoate is a sweet, banana, and coffee tasting compound. Outside of the human body,.
Structure
Data?1563863079
Synonyms
ValueSource
2-Furanylmethyl propanoic acidGenerator
2-Furanmethanol, 2-propanoateHMDB
2-Furanmethanol, propanoateHMDB
2-Furanmethyl propanoateHMDB
2-Furanmethyl propionateHMDB
2-Furfuryl propanoateHMDB
2-Furylmethyl propionateHMDB
FEMA 3346HMDB
Furfuryl alcohol propanoateHMDB
Furfuryl alcohol, propionateHMDB
Furfuryl alcohol, propionate (8ci)HMDB
Furfuryl propanoateHMDB
Furfuryl propionateHMDB
(Furan-2-yl)methyl propanoic acidGenerator
Chemical FormulaC8H10O3
Average Molecular Weight154.1632
Monoisotopic Molecular Weight154.062994186
IUPAC Namefuran-2-ylmethyl propanoate
Traditional Name2-furanmethanol, propanoate
CAS Registry Number623-19-8
SMILES
CCC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
InChI KeyLGBXNZSSTFWRFS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

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 Solubility7.07 g/LALOGPS
logP1.93ALOGPS
logP1.41ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.04 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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-65d409dc02e95b80d2c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5900000000-7eef8d64fb68f41e03f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9300000000-b8fef861a6e3780fdc0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-727b0e5e56a4e4a79ae1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-8900000000-ea3dbe5c84b5ace53fc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-9300000000-529a4d350d72191eeb9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-b2cb2116802fc60488aaSpectrum
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 IDFDB016858
KNApSAcK IDNot Available
Chemspider ID55113
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61166
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .