3-ACETYL-2,5-DIMETHYLFURAN (CHEM004595)

Record Information
Version1.0
Creation Date2016-05-19 01:52:27 UTC
Update Date2026-08-24 11:36:03 UTC
Accession NumberCHEM004595
Identification
Common Name3-ACETYL-2,5-DIMETHYLFURAN
ClassSmall Molecule
Description
A member of the class of furans that is furan substituted by methyl, acetyl and methyl groups at positions 2, 3 and 5, respectively.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(2,5-Dimethyl-3-furanyl)ethanoneChEBI
1-(2,5-Dimethyl-3-furyl)ethan-1-oneChEBI
1-(2,5-Dimethyl-3-furyl)ethanoneChEBI
1-(2,5-Dimethylfuran-3-yl)ethan-1-oneChEBI
2,5-Dimethyl-3-acetylfuranChEBI
2,5-Dimethyl-3-furyl methyl ketoneChEBI
FEMA 3391ChEBI
1-(2,5-Dimethyl-3-furanyl)-ethanoneHMDB
1-(2,5-Dimethyl-3-furanyl)ethanone, 9ciHMDB
2,5-Dimethyl-3-furyl methyl ketone, 8ciHMDB
3-Acetyl-2,5-dimethyl furanHMDB
3-Acetyl-2-5-dimethylfuranHMDB
Furan, 3-acetyl-2,5-dimethylHMDB
Ketone, 2,5-dimethyl-3-furyl methylHMDB
Chemical FormulaC8H10O2
Average Molecular Mass138.164 g/mol
Monoisotopic Mass138.068 g/mol
CAS Registry Number10599-70-9
IUPAC Name1-(2,5-dimethylfuran-3-yl)ethan-1-one
Traditional Name1-(2,5-dimethylfuran-3-yl)ethanone
SMILESCC(=O)C1=C(C)OC(C)=C1
InChI IdentifierInChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChI KeyKBSVBCHYXYXDAG-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 DescriptorsNot Available
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 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 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 IDHMDB0029563
FooDB IDFDB000718
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55447
ChEBI ID167367
PubChem Compound ID61527
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18551832
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23845065
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25870136
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=28447183
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=33292765
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=33931133
7. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.