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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:10:44 UTC
Update Date2018-05-20 00:22:22 UTC
HMDB IDHMDB0035226
Secondary Accession Numbers
  • HMDB35226
Metabolite Identification
Common Name2-Acetyl-5-methylfuran
Description2-Acetyl-5-methylfuran is found in alcoholic beverages. 2-Acetyl-5-methylfuran is isolated from raisins, roasted onion, French fried potato, tomato, smoked fatty fish, cooked beef, fried cured pork, beer, spirits, black tea, wild rice, squid and coffee aroma. 2-Acetyl-5-methylfuran is organoleptic and flavouring agent.
Structure
Thumb
Synonyms
ValueSource
1-(5-Methyl-2-furanyl)ethanoneChEBI
1-(5-Methyl-2-furyl)ethan-1-oneChEBI
1-(5-Methyl-2-furyl)ethanoneChEBI
2-Methyl-5-acetylfuranChEBI
5-Acetyl-2-methylfuranChEBI
5-Methyl-2-acetylfuranChEBI
5-Methyl-2-furylmethylketoneChEBI
Methyl 5-methyl-2-furyl ketoneChEBI
1-(5-Methyl-2-furanyl)-ethanoneHMDB
1-(5-Methyl-2-furanyl)ethanone, 9ciHMDB
1-(5-Methylfuran-2-yl)ethanoneHMDB
2-Acetyl, 5-mefuranHMDB
2-Acetyl-5-methyl-furanHMDB
FEMA 3069HMDB
Ketone, methyl 5-methyl-2-furylHMDB
Methyl (5-methyl-2-furyl) ketone, 8ciHMDB
Chemical FormulaC7H8O2
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
IUPAC Name1-(5-methylfuran-2-yl)ethan-1-one
Traditional Name2-acetyl-5-methylfuran
CAS Registry Number1193-79-9
SMILES
CC(=O)C1=CC=C(C)O1
InChI Identifier
InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChI KeyKEFJLCGVTHRGAH-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

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 Solubility10.7 g/LALOGPS
logP0.94ALOGPS
logP0.79ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)14.62ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34 m³·mol⁻¹ChemAxon
Polarizability13.15 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0khc-9300000000-5ac9d4d2fdc967ceca15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0900000000-6ce869c65e1058a03117View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-2900000000-7fb693037561886dbddaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9200000000-a42b59e5a84da1172106View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-160cb761466061d3dbf6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-9700000000-cc7ec9b57881d6d58f63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdm-9200000000-a3d276f36fe7972f3cffView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4i-6900000000-95c4649eabdbb5ade9b9View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not Quantified Adult (>18 years old)Both
Ulcerative Colitis
details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013878
KNApSAcK IDNot Available
Chemspider ID13858
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Acetyl-5-methylfuran
METLIN IDNot Available
PubChem Compound14514
PDB IDNot Available
ChEBI ID562752
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.. .