Summary

IMPPAT Phytochemical identifier: IMPHY003481

Phytochemical name: 2-Ethylhexanal

Synonymous chemical names:
2-ethylhexanal

External chemical identifiers:
CID:31241, ChEMBL:CHEMBL1558074, ChEBI:87809, FDASRS:SEN8S34O6U, SureChEMBL:SCHEMBL15760, MolPort-001-794-225

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Chemical structure information

SMILES:
CCCCC(C=O)CC

InChI:
InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3

InChIKey:
LGYNIFWIKSEESD-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O))CC

Functional groups:
CC=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty aldehydes

NP-Likeness score: 1.419

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Chemical structure download