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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:46 UTC
Update Date2023-02-21 17:22:08 UTC
HMDB IDHMDB0032430
Secondary Accession Numbers
  • HMDB32430
Metabolite Identification
Common Name4-(Methylthio)-2-pentanone
Description4-(Methylthio)-2-pentanone, also known as 4-(methylsulphanyl)pentan-2-one, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review a small amount of articles have been published on 4-(Methylthio)-2-pentanone.
Structure
Thumb
Synonyms
ValueSource
4-(Methylsulphanyl)pentan-2-oneHMDB
Chemical FormulaC6H12OS
Average Molecular Weight132.224
Monoisotopic Molecular Weight132.060885696
IUPAC Name4-(methylsulfanyl)pentan-2-one
Traditional Name4-(methylsulfanyl)pentan-2-one
CAS Registry Number143764-28-7
SMILES
CSC(C)CC(C)=O
InChI Identifier
InChI=1S/C6H12OS/c1-5(7)4-6(2)8-3/h6H,4H2,1-3H3
InChI KeyPNJBGQMNUMZADU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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 IDFDB009873
KNApSAcK IDNot Available
Chemspider ID4934316
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428938
PDB IDNot Available
ChEBI ID173353
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .