2-ethylhexanal (CHEBI:87809)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

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Definition	A saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group.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

Download	Molfile XML SDF

more structures >>

Formula

C8H16O

Net Charge

Average Mass

128.212

Monoisotopic Mass

128.12012

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.

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

Last Modified

14 December 2016