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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:53:53 UTC
Update Date2019-07-23 06:12:36 UTC
HMDB IDHMDB0033127
Secondary Accession Numbers
  • HMDB33127
Metabolite Identification
Common Name2-Acetylfuran
Description2-Acetylfuran is found in alcoholic beverages. 2-Acetylfuran is present in cooked apple, morello cherry, wine grapes, peach, strawberry, plum, rabbiteye blueberry, asparagus, kohlrabi, baked potato, pineapple, bread products, rice, yoghurt, wines, soybean, black tea and calamus (European origin). Contributes to aroma of many foods and beverages. 2-Acetylfuran is used in flavour compositions.
Structure
Data?1563862356
Synonyms
ValueSource
(2-Furanyl)-1-ethanoneChEBI
1-(2-Furanyl)-ethanoneChEBI
1-(2-Furanyl)ethanoneChEBI
1-(2-Furyl)ethanoneChEBI
2-Furyl methyl ketoneChEBI
2-FurylethanoneChEBI
AcetylfuranChEBI
Furyl methyl ketoneChEBI
Methyl 2-furyl ketoneChEBI
1-(2-Furanyl)-ethanone (2-acetylfuran)HMDB
1-(2-Furanyl)ethanone (acetylfuran)HMDB
1-(2-Furanyl)ethanone, 9ciHMDB
1-(Furan-2-yl)ethanoneHMDB
2-AcetofuroneHMDB
2-Acetyl-furanHMDB
2-AcetylfuraneHMDB
a-Furyl methyl ketoneHMDB
FEMA 3163HMDB
Ketone, 2-furyl methylHMDB
Chemical FormulaC6H6O2
Average Molecular Weight110.1106
Monoisotopic Molecular Weight110.036779436
IUPAC Name1-(furan-2-yl)ethan-1-one
Traditional Nameacetylfuran
CAS Registry Number1192-62-7
SMILES
CC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChI KeyIEMMBWWQXVXBEU-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point33 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.52Not Available
Predicted Properties
PropertyValueSource
Water Solubility19.1 g/LALOGPS
logP0.73ALOGPS
logP0.59ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)14.37ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.85 m³·mol⁻¹ChemAxon
Polarizability10.9 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-626116be3c33a62f5993JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ow-9200000000-39cadbe5f909cbb066e3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-626116be3c33a62f5993JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ow-9200000000-39cadbe5f909cbb066e3JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p6-9100000000-6196177f86bc1367abbfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-5900000000-d233a631e1c9df3d54e8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9700000000-91ffe1670f8da4e6cc4fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-8bd4ecfbf7f0251b0da0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-96c0bfd0a7b470f5436dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-9700000000-47ef7fef4ff9fe443aeaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-fd81c21f4fe0ae36b25cJSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-9200000000-02caa47cd67aaabc5a45JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011128
KNApSAcK IDC00029371
Chemspider ID13849
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Acetylfuran
METLIN IDNot Available
PubChem Compound14505
PDB IDNot Available
ChEBI ID59983
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.. .