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> Main
CHEBI:89891 - 3-hexanone
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ChEBI Ontology
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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A dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group.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.
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Formula
C6H12O
Net Charge
0
Average Mass
100.159
Monoisotopic Mass
100.08882
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 attracts insects.
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.
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
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