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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:12 UTC
Update Date2023-02-21 17:21:41 UTC
HMDB IDHMDB0032159
Secondary Accession Numbers
  • HMDB32159
Metabolite Identification
Common Name2-Acetyl-3,5-dimethylfuran
Description2-Acetyl-3,5-dimethylfuran 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. Based on a literature review very few articles have been published on 2-Acetyl-3,5-dimethylfuran.
Structure
Thumb
Synonyms
ValueSource
1-(3,5-Dimethyl-2-furyl)ethanoneHMDB
3,5-Dimethyl-2-furyl methyl ketoneHMDB
Chemical FormulaC8H10O2
Average Molecular Weight138.1638
Monoisotopic Molecular Weight138.068079564
IUPAC Name1-(3,5-dimethylfuran-2-yl)ethan-1-one
Traditional Name1-(3,5-dimethylfuran-2-yl)ethanone
CAS Registry Number22940-86-9
SMILES
CC(=O)C1=C(C)C=C(C)O1
InChI Identifier
InChI=1S/C8H10O2/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3
InChI KeySQWQZVDNBPEROH-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
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point17.00 to 18.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point195.00 to 198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2072 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.436 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008891
KNApSAcK IDNot Available
Chemspider ID503873
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound579675
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .