CHEBI:89891 - 3-hexanone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-hexanone
ChEBI ID CHEBI:89891
Definition A dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Wikipedia License
Waiting for wikipedia content
Read full article at Wikipedia
Formula C6H12O
Net Charge 0
Average Mass 100.159
Monoisotopic Mass 100.089
InChI InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
InChIKey PFCHFHIRKBAQGU-UHFFFAOYSA-N
SMILES O=C(CCC)CC
Metabolite of Species Details
Cytinus visseri (IPNI:60445997-2) See: PubMed
Burkholderia ambifaria (NCBI:txid152480) See: PubMed
Nodulisporium sp. (NCBI:txid1897413) See: PubMed
Pseudomonas putida (NCBI:txid303) See: PubMed
Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: PubMed
Homo sapiens (NCBI:txid9606) Found in faeces (UBERON:0001988). See: PubMed
Roles Classification
Biological Role(s): human urinary metabolite
Any metabolite (endogenous or exogenous) found in human urine samples.
human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
insect attractant
A chemical that lures insects to a trap, thereby removing them from crops, animals or stored products.
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
bacterial xenobiotic metabolite
Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
Application(s): insect attractant
A chemical that lures insects to a trap, thereby removing them from crops, animals or stored products.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-hexanone (CHEBI:89891) has parent hydride hexane (CHEBI:29021)
3-hexanone (CHEBI:89891) has role bacterial xenobiotic metabolite (CHEBI:76976)
3-hexanone (CHEBI:89891) has role human urinary metabolite (CHEBI:84087)
3-hexanone (CHEBI:89891) has role human xenobiotic metabolite (CHEBI:76967)
3-hexanone (CHEBI:89891) has role insect attractant (CHEBI:24850)
3-hexanone (CHEBI:89891) has role plant metabolite (CHEBI:76924)
3-hexanone (CHEBI:89891) is a dialkyl ketone (CHEBI:18044)
IUPAC Name
hexan-3-one
Synonyms Sources
3-Oxohexane HMDB
Ethyl n-propyl ketone NIST Chemistry WebBook
Ethyl propyl ketone HMDB
hexan-3-one UniProt
Manual Xrefs Databases
3-Hexanone Wikipedia
CPD-13223 MetaCyc
HMDB0000753 HMDB
View more database links
Registry Numbers Types Sources
1738025 Reaxys Registry Number Reaxys
589-38-8 CAS Registry Number ChemIDplus
589-38-8 CAS Registry Number NIST Chemistry WebBook
Citations Waiting for Citations Types Sources
18102909 PubMed citation Europe PMC
21208953 PubMed citation Europe PMC
21970810 PubMed citation Europe PMC
22074559 PubMed citation Europe PMC
22482743 PubMed citation Europe PMC
23314364 PubMed citation Europe PMC
23832658 PubMed citation Europe PMC
23955060 PubMed citation Europe PMC
24023812 PubMed citation Europe PMC
24817270 PubMed citation Europe PMC
26476310 PubMed citation Europe PMC
27241792 PubMed citation Europe PMC
5556886 PubMed citation Europe PMC
Last Modified
03 November 2017