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CHEBI:87809 - 2-ethylhexanal

Default Structure
ChEBI IDCHEBI:87809
ChEBI Name2-ethylhexanal
Stars
DefinitionA saturated fatty aldehyde that is heptane in which one of the hydrogens at position 3 has been replaced by a formyl group.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).
Last Modified14 December 2016
SubmitterAnne Morgat
DownloadsMolfile
FormulaC8H16O
Net Charge0
Average Mass128.215
Monoisotopic Mass128.12012
SMILESCCCCC(C=O)CC
InChIInChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
InChIKeyLGYNIFWIKSEESD-UHFFFAOYSA-N
Roles Classification
Biological Roles:
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 Relation(s)
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  Source
2-ethylcaproaldehydeChemIDplus
2-ethylhexaldehydeChemIDplus
2-ethylhexan-1-alNIST Chemistry WebBook
2-ethylhexylaldehydeChemIDplus
3-formylheptaneNIST Chemistry WebBook
butyl ethyl acetaldehydeChemIDplus
UniProt Name  Source
2-ethylhexanalUniProt
Manual XrefsDatabases
EP0753501Patent
Registry NumbersSources
Reaxys:1700556Reaxys
CAS:123-05-7ChemIDplus
CAS:123-05-7NIST Chemistry WebBook
Citations