EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:87754 - 2,4-dimethyl-3-pentanone

ChEBI IDCHEBI:87754
ChEBI Name2,4-dimethyl-3-pentanone
Stars
DefinitionA pentanone that is pentan-3-one substituted by methyl groups at positions 2 and 4 respectively.
Last Modified23 October 2015
Submitternamrata
DownloadsMolfile
FormulaC7H14O
Net Charge0
Average Mass114.188
Monoisotopic Mass114.10447
SMILESCC(C)C(=O)C(C)C
InChIInChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3
InChIKeyHXVNBWAKAOHACI-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
2,4-dimethyl-3-pentanone (CHEBI:87754) has functional parent pentan-3-one (CHEBI:87755)
2,4-dimethyl-3-pentanone (CHEBI:87754) has role metabolite (CHEBI:25212)
2,4-dimethyl-3-pentanone (CHEBI:87754) is a pentanone (CHEBI:25892)
IUPAC Name 
2,4-dimethylpentan-3-one
Registry NumbersSources
Reaxys:773782Reaxys
CAS:565-80-0ChemIDplus
CAS:565-80-0NIST Chemistry WebBook