CHEBI:87809 - 2-ethylhexanal

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ChEBI Name 2-ethylhexanal
ChEBI ID CHEBI:87809
Definition A saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group. It is a metabolite of the plasticisers di-2-ethylhexyl phthalate (DEHP) and di-2-ethylhexyl adipate (DEHA).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information
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Formula C8H16O
Net Charge 0
Average Mass 128.212
Monoisotopic Mass 128.120
InChI InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
InChIKey LGYNIFWIKSEESD-UHFFFAOYSA-N
SMILES O=CC(CCCC)CC
Roles Classification
Biological Role(s): fungal metabolite
Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.
bacterial xenobiotic metabolite
Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
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ChEBI Ontology
Outgoing 2-ethylhexanal (CHEBI:87809) has role bacterial xenobiotic metabolite (CHEBI:76976)
2-ethylhexanal (CHEBI:87809) has role fungal metabolite (CHEBI:76946)
2-ethylhexanal (CHEBI:87809) is a saturated fatty aldehyde (CHEBI:133249)
IUPAC Name
2-ethylhexanal
Synonyms Sources
2-ethylcaproaldehyde ChemIDplus
2-ethylhexaldehyde ChemIDplus
2-ethylhexan-1-al NIST Chemistry WebBook
2-ethylhexanal UniProt
2-ethylhexylaldehyde ChemIDplus
3-formylheptane NIST Chemistry WebBook
α-ethylcaproaldehyde NIST Chemistry WebBook
α-ethylhexanal NIST Chemistry WebBook
β-propyl-α-ethylacrolein ChemIDplus
butyl ethyl acetaldehyde ChemIDplus
butylethylacetaldehyde NIST Chemistry WebBook
ethylbutylacetaldehyde NIST Chemistry WebBook
Manual Xref Database
EP0753501 Patent
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Registry Numbers Types Sources
123-05-7 CAS Registry Number NIST Chemistry WebBook
123-05-7 CAS Registry Number ChemIDplus
1700556 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
16316677 PubMed citation Europe PMC
18080545 PubMed citation Europe PMC
21094970 PubMed citation Europe PMC
22236953 PubMed citation Europe PMC
23762287 PubMed citation SUBMITTER
25045602 PubMed citation Europe PMC
25427196 PubMed citation SUBMITTER
Last Modified
14 December 2016