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CHEBI:195232 - 4-methylheptan-3-one

Default Structure
ChEBI IDCHEBI:195232
ChEBI Name4-methylheptan-3-one
Stars
DefinitionA dialkyl ketone that is 4-methylheptane substituted by an oxo group at position 3.
Last Modified17 May 2023
SubmitterAdnan
DownloadsMolfile
FormulaC8H16O
Net Charge0
Average Mass128.215
Monoisotopic Mass128.12012
SMILESCCCC(C)C(=O)CC
InChIInChI=1S/C8H16O/c1-4-6-7(3)8(9)5-2/h7H,4-6H2,1-3H3
InChIKeyMVLRILUUXLBENA-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Antilope cervicapra (ncbitaxon:59525) Urine (NCIT:C13283) PubMed (20547215)
Eciton burchellii (ncbitaxon:213866) - DOI (10.1111/j.1365-3032.2010.00749.x)
Roles Classification
Biological Roles:
alarm pheromone  A pheromone which is released by an organism when damaged by a predator which warns other individuals that there is a danger.
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
mammalian metabolite  Any animal metabolite produced during a metabolic reaction in mammals.
Application:
flavouring agent  A food additive that is used to added improve the taste or odour of a food.
ChEBI Ontology
Outgoing Relation(s)
4-methylheptan-3-one (CHEBI:195232) has role alarm pheromone (CHEBI:72575)
4-methylheptan-3-one (CHEBI:195232) has role flavouring agent (CHEBI:35617)
4-methylheptan-3-one (CHEBI:195232) has role mammalian metabolite (CHEBI:75768)
4-methylheptan-3-one (CHEBI:195232) is a dialkyl ketone (CHEBI:18044)
IUPAC Name 
4-methylheptan-3-one
Synonyms  Source
4-methyl-3-heptanoneChEBI
ethyl 1-methylbutyl ketoneChEBI
FEMA 4966ChEBI
Registry NumbersSources
Reaxys:1743841Reaxys
CAS:6137-11-7NIST Chemistry WebBook
Citations