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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:48:33 UTC
Update Date2019-07-23 06:17:09 UTC
HMDB IDHMDB0034877
Secondary Accession Numbers
  • HMDB34877
Metabolite Identification
Common Name2-Acetyl-3-methylfuran
Description2-Acetyl-3-methylfuran belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetyl-3-methylfuran is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Acetyl-3-methylfuran has been detected, but not quantified in, fats and oils. This could make 2-acetyl-3-methylfuran a potential biomarker for the consumption of these foods.
Structure
Data?1563862629
Synonyms
ValueSource
1-(3-Methyl-2-furanyl)ethanone, 9ciHMDB
Methyl (3-methyl-2-furyl) ketone, 8ciHMDB
Chemical FormulaC7H8O2
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
IUPAC Name1-(3-methylfuran-2-yl)ethan-1-one
Traditional Name1-(3-methylfuran-2-yl)ethanone
CAS Registry Number13101-45-6
SMILES
CC(=O)C1=C(C)C=CO1
InChI Identifier
InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
InChI KeyRJBGVAIXGHZIDY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

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 Solubility10.7 g/LALOGPS
logP0.94ALOGPS
logP1.1ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)14.64ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.89 m³·mol⁻¹ChemAxon
Polarizability12.9 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, Positivesplash10-0khc-9400000000-de1c435e29eb9d4b784dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0900000000-0451bc1943ad9fb929afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0900000000-a3ac391a11d7cba3d3a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9700000000-a2a5955207579a18f0faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-a43ec22dc6d0c9521182Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-6900000000-05da31fc4356e05d5dc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-9400000000-39a7ee1c258620f5f483Spectrum
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 IDFDB013452
KNApSAcK IDNot Available
Chemspider ID11496965
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12281224
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.. .