2-ACETYL-5-METHYLFURAN (CHEM004604)

Record Information
Version1.0
Creation Date2016-05-19 01:52:34 UTC
Update Date2026-08-24 09:03:56 UTC
Accession NumberCHEM004604
Identification
Common Name2-ACETYL-5-METHYLFURAN
ClassSmall Molecule
Description
A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
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 Mass124.137 g/mol
Monoisotopic Mass124.052 g/mol
CAS Registry Number1193-79-9
IUPAC Name1-(5-methylfuran-2-yl)ethan-1-one
Traditional Name2-acetyl-5-methylfuran
SMILESCC(=O)C1=CC=C(C)O1
InChI IdentifierInChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChI KeyKEFJLCGVTHRGAH-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility10.7 g/LALOGPS
logP0.94ALOGPS
logP0.79ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)14.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0035226
FooDB IDFDB013878
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Acetyl-5-methylfuran
Chemspider ID13858
ChEBI ID562752
PubChem Compound ID14514
Kegg Compound IDNot Available
YMDB IDYMDB15924
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17314143
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24421258
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2917974
4. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.