Record Information
Version1.0
Creation date2010-04-08 22:10:57 UTC
Update date2018-05-29 01:08:25 UTC
Primary IDFDB013878
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetyl-5-methylfuran
Description2-Acetyl-5-methylfuran, also known as 2-methyl-5-acetylfuran or fema 3069, 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-5-methylfuran is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Acetyl-5-methylfuran is a strong, coconut, and coumarin tasting compound. 2-Acetyl-5-methylfuran has been detected, but not quantified in, several different foods, such as fishes, potato, coffee and coffee products, alcoholic beverages, and tea. This could make 2-acetyl-5-methylfuran a potential biomarker for the consumption of these foods.
CAS Number1193-79-9
Structure
Thumb
Synonyms
SynonymSource
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
1-(5-Methyl-2-furanyl)ethanone, 9CIdb_source
1-(5-methylfuran-2-yl)ethanonebiospider
Ethanone, 1-(5-methyl-2-furanyl)-biospider
Furan, 2-acetyl-5-methyl-biospider
Methyl (5-methyl-2-furyl) ketone, 8CIdb_source
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
Chemical FormulaC7H8O2
IUPAC name1-(5-methylfuran-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChI KeyKEFJLCGVTHRGAH-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=CC=C(C)O1
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
Classification
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.73%; H 6.50%; O 25.78%DFC
Melting PointNot Available
Boiling PointBp10 80°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.07DFC
Refractive Indexn20D 1.5138DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0khc-9300000000-5ac9d4d2fdc967ceca15JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0900000000-6ce869c65e1058a03117JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-2900000000-7fb693037561886dbddaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9200000000-a42b59e5a84da1172106JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-160cb761466061d3dbf6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-9700000000-cc7ec9b57881d6d58f63JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdm-9200000000-a3d276f36fe7972f3cffJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0a4i-6900000000-95c4649eabdbb5ade9b9JSpectraViewer | MoNA
ChemSpider ID13858
ChEMBL IDCHEMBL455506
KEGG Compound IDNot Available
Pubchem Compound ID14514
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35226
CRC / DFC (Dictionary of Food Compounds) IDJJJ51-M:JJJ51-M
EAFUS ID45
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1027731
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
strong
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hay
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coumarin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
milky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference