Record Information
Version1.0
Creation date2010-04-08 22:04:41 UTC
Update date2015-07-20 21:33:32 UTC
Primary IDFDB000718
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Acetyl-2,5-dimethylfuran
Description3-Acetyl-2,5-dimethylfuran, also known as 2,5-dimethyl-3-acetylfuran or fema 3391, 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. 3-Acetyl-2,5-dimethylfuran is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Acetyl-2,5-dimethylfuran is a sweet, cocoa, and corn tasting compound.
CAS Number10599-70-9
Structure
Thumb
Synonyms
SynonymSource
1-(2,5-Dimethyl-3-furanyl)-ethanoneHMDB
1-(2,5-Dimethyl-3-furanyl)ethanoneHMDB
1-(2,5-Dimethyl-3-furanyl)ethanone, 9ciHMDB
1-(2,5-Dimethyl-3-furyl)ethan-1-oneHMDB
1-(2,5-Dimethyl-3-furyl)ethanoneHMDB
2,5-Dimethyl-3-acetylfuranHMDB
2,5-Dimethyl-3-furyl methyl ketoneHMDB
2,5-Dimethyl-3-furyl methyl ketone, 8ciHMDB
3-Acetyl-2,5-dimethyl furanHMDB
3-Acetyl-2-5-dimethylfuranHMDB
FEMA 3391HMDB
Furan, 3-acetyl-2,5-dimethylHMDB
Ketone, 2,5-dimethyl-3-furyl methylHMDB
1-(2,5-Dimethyl-3-furanyl)ethanone, 9CIdb_source
2,5-Dimethyl-3-furyl methyl ketone, 8CIdb_source
Ethanone, 1-(2,5-dimethyl-3-furanyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility3.41 g/LALOGPS
logP1.26ALOGPS
logP1.07ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)15.43ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.27 m³·mol⁻¹ChemAxon
Polarizability15.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10O2
IUPAC name1-(2,5-dimethylfuran-3-yl)ethan-1-one
InChI IdentifierInChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChI KeyKBSVBCHYXYXDAG-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=C(C)OC(C)=C1
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
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 DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 69.55%; H 7.29%; O 23.16%DFC
Melting PointNot Available
Boiling PointBp0.25 62°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 1.03DFC
Refractive Indexn20D 1.4850DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dv-9800000000-d79afaac0a8ab9c54798JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-d8278b868ab5c8686690JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01pa-7900000000-c5c186e43d210de6a3d6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0umj-9200000000-e012f72c38f1b1de7efbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-e7d1d24f91b620e2895eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-5900000000-29d0ef7acd53eba48278JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-9100000000-7c54872df50ba6b44afbJSpectraViewer
ChemSpider ID55447
ChEMBL IDCHEMBL1894194
KEGG Compound IDNot Available
Pubchem Compound ID61527
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29563
CRC / DFC (Dictionary of Food Compounds) IDBFY33-T:BFY33-T
EAFUS ID33
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1027711
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
sweet
  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.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
corn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leather
  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