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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:02:57 UTC
Update Date2019-07-23 06:15:34 UTC
HMDB IDHMDB0034246
Secondary Accession Numbers
  • HMDB34246
Metabolite Identification
Common NameFurfuryl acetate
DescriptionFurfuryl acetate, also known as fema 2490 or furfuryl-ethanoate, 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. Furfuryl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Furfuryl acetate is a sweet, banana, and fruity tasting compound. Outside of the human body, Furfuryl acetate has been detected, but not quantified in, several different foods, such as coffee and coffee products, onion-family vegetables, nuts, root vegetables, and cocoa and cocoa products. This could make furfuryl acetate a potential biomarker for the consumption of these foods.
Structure
Data?1563862534
Synonyms
ValueSource
Furfuryl acetic acidGenerator
2-AcetoxymethylfuranHMDB
2-Furanmethanol acetateHMDB
2-Furanmethanol, 2-acetateHMDB
2-Furanmethanol, acetateHMDB
2-Furanmethyl acetateHMDB
2-Furfuryl acetateHMDB
2-Furfuryl-acetateHMDB
2-Furylcarbinyl acetateHMDB
2-Furylmethyl acetateHMDB
Acetic acid furfuryl esterHMDB
Acetic acid furfurylesterHMDB
FEMA 2490HMDB
Furfuryl alcohol, acetateHMDB
Furfuryl-ethanoateHMDB
(Furan-2-yl)methyl acetic acidGenerator
Chemical FormulaC7H8O3
Average Molecular Weight140.1366
Monoisotopic Molecular Weight140.047344122
IUPAC Namefuran-2-ylmethyl acetate
Traditional Name2-furanmethanol, acetate
CAS Registry Number623-17-6
SMILES
CC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI KeyCKOYRRWBOKMNRG-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

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 Solubility14.7 g/LALOGPS
logP1.33ALOGPS
logP0.71ChemAxon
logS-0.98ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.42 m³·mol⁻¹ChemAxon
Polarizability13.79 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)splash10-0f8d-9000000000-c56641f4bee3a25718ddSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8c-9000000000-8acbf2c440658554923fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ued-9000000000-5d41a76d32548e789aa7Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8d-9100000000-92f20da69e1b9395abe5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8d-9000000000-c56641f4bee3a25718ddSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8c-9000000000-8acbf2c440658554923fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ued-9000000000-5d41a76d32548e789aa7Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0f8d-9100000000-92f20da69e1b9395abe5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-3f1f1ddbf47d4a264723Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-9fb23f18b69b9cc459b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-5900000000-25bb4617c60628b95d33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-097ccc8a5633fede4906Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4900000000-4a2e6a2685ad984246edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-7900000000-ecfd7b6a3c67e88e919dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-fb83af71d86a1bd67833Spectrum
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 IDFDB012559
KNApSAcK IDNot Available
Chemspider ID21105906
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12170
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.. .