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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:39 UTC
Update Date2019-07-23 06:12:06 UTC
HMDB IDHMDB0032917
Secondary Accession Numbers
  • HMDB32917
Metabolite Identification
Common Name1-(2-Furanyl)-2-propanone
Description1-(2-Furanyl)-2-propanone is found in alcoholic beverages. 1-(2-Furanyl)-2-propanone is present in roasted onion, cooked potato, wheat bread, fried beef, pork liver, sherry and coffee. 1-(2-Furanyl)-2-propanone is a flavouring ingredient.
Structure
Data?1563862326
Synonyms
ValueSource
(2-Furyl)-2-propanoneHMDB
(Furyl-2)-1-propanone-2HMDB
1-(2-Furyl)-2-propanoneHMDB
1-(2-Furyl)propan-2-oneHMDB
2-AcetonylfuranHMDB
2-Furfuryl methyl ketoneHMDB
2-FurylacetoneHMDB
AcetonylfuranHMDB
FEMA 2496HMDB
Furfuryl methyl ketoneHMDB
FurylacetoneHMDB
Methyl furfuryl ketoneHMDB
Chemical FormulaC7H8O2
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
IUPAC Name1-(furan-2-yl)propan-2-one
Traditional Name2-propanone, 1-(2-furanyl)-
CAS Registry Number6975-60-6
SMILES
CC(=O)CC1=CC=CO1
InChI Identifier
InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI KeyIQOJTGSBENZIOL-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as heteroaromatic compounds. These 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
  • Ketone
  • Oxacycle
  • 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
StateSolid
Experimental Properties
PropertyValueReference
Melting Point29 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility13.1 g/LALOGPS
logP0.82ALOGPS
logP1ChemAxon
logS-0.98ALOGPS
pKa (Strongest Acidic)13.04ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.31 m³·mol⁻¹ChemAxon
Polarizability12.74 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-ceb7b7421c605c16d2a8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0900000000-52c222e5d354b74ef1ccJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-3900000000-3997a46cb4a0269bccb6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9400000000-6603585eba1512c852ccJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-5c4ee94ad48cc7d3534aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2900000000-1ff728277099e695534cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-ce4a80cb39b521bcb580JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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
FoodDB IDFDB010900
KNApSAcK IDNot Available
Chemspider ID198955
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound228583
PDB IDNot Available
ChEBI 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.. .