Record Information
Version1.0
Creation date2010-04-08 22:09:29 UTC
Update date2015-07-20 22:38:13 UTC
Primary IDFDB011128
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Acetylfuran
DescriptionPresent 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. Used in flavour compositions
CAS Number1192-62-7
Structure
Thumb
Synonyms
SynonymSource
(2-furanyl)-1-ethanonebiospider
1-(2-Furanyl)-ethanoneChEBI
1-(2-Furanyl)-ethanone (2-acetylfuran)biospider
1-(2-Furanyl)ethanonebiospider
1-(2-furanyl)ethanone (acetylfuran)biospider
1-(2-Furanyl)ethanone, 9CIdb_source
1-(2-Furyl)ethanonebiospider
1-(furan-2-yl)ethanonebiospider
2-Acetofuronedb_source
2-Acetyl-furanHMDB
2-Acetylfuranebiospider
2-Furyl methyl ketonebiospider
2-Furylethanonebiospider
a-Furyl methyl ketonedb_source
Acetylfuranbiospider
Ethanone, 1-(2-furanyl)-biospider
FEMA 3163db_source
Furan, 2-acetyl-biospider
Furyl methyl ketonebiospider
Ketone, 2-furyl methylbiospider
Methyl 2-furyl ketonebiospider
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
Chemical FormulaC6H6O2
IUPAC name1-(furan-2-yl)ethan-1-one
InChI IdentifierInChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChI KeyInChIKey=IEMMBWWQXVXBEU-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C1=CC=CO1
Average Molecular Weight110
Monoisotopic Molecular Weight110
Classification
DescriptionThis compound belongs to the class of chemical entities known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic oxygen compounds
Sub ClassOrganooxygen 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 65.45%; H 5.49%; O 29.06%DFC
Melting PointMp 33°DFC
Boiling PointBp10 67°DFC
Experimental Water SolubilityNot Available
Experimental logP0.52HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9100000000-626116be3c33a62f5993View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01ow-9200000000-39cadbe5f909cbb066e3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p6-9100000000-6196177f86bc1367abbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-5900000000-d233a631e1c9df3d54e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-9700000000-91ffe1670f8da4e6cc4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-8bd4ecfbf7f0251b0da0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-96c0bfd0a7b470f5436dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-9700000000-47ef7fef4ff9fe443aeaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-fd81c21f4fe0ae36b25cView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0002-9200000000-02caa47cd67aaabc5a45View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID13849
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14505
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33127
CRC / DFC (Dictionary of Food Compounds) IDFZR41-N:FZR41-N
EAFUS ID1439
Dr. Duke IDACETYLFURAN|2-ACETYL-FURAN
BIGG IDNot Available
KNApSAcK IDC00029371
HET IDNot Available
Flavornet ID1192-62-7
GoodScent IDrw1026171
SuperScent ID14505
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
balsamic
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
potato
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
beef
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
peanut
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
tobacco
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond
  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.
caramel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.