You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Yeast Metabolome Database.
Identification
YMDB IDYMDB01695
NameFurylacetone
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description1-(2-Furanyl)-2-propanone, also known as 2-acetonylfuran or 2-furfuryl methyl ketone, 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. 1-(2-Furanyl)-2-propanone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
  • (2-Furyl)-2-propanone
  • 1-(2-Furyl)-2-propanone
  • 1-(2-furyl)acetone
  • 2-Acetonylfuran
  • 2-Furfuryl methyl ketone
  • 2-Furylacetone
  • 2-Propanone, 1-(2-furanyl)-
  • 2-Propanone, 1-(2-furyl)-
  • Furfuryl methyl ketone
  • Methyl furfuryl ketone
  • (Furyl-2)-1-propanone-2
  • 1-(2-Furyl)propan-2-one
  • Acetonylfuran
  • FEMA 2496
  • Furylacetone
CAS number6975-60-6
WeightAverage: 124.1372
Monoisotopic: 124.0524295
InChI KeyIQOJTGSBENZIOL-UHFFFAOYSA-N
InChIInChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
IUPAC Name1-(furan-2-yl)propan-2-one
Traditional IUPAC Name2-propanone, 1-(2-furanyl)-
Chemical FormulaC7H8O2
SMILESCC(=O)CC1=CC=CO1
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
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateSolid
Charge0
Melting point29 °C
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility13.1 g/LALOGPS
logP0.82ALOGPS
logP1ChemAxon
logS-0.98ALOGPS
pKa (Strongest Acidic)13.04ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
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
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
RadishFDB010900
SpicyFDB010900
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDHMDB0032917
Pubchem Compound ID228583
Kegg IDNot Available
ChemSpider ID198955
FOODB IDFDB010900
Wikipedia IDNot Available
BioCyc IDNot Available