Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000536

Phytochemical name: 2-Hexenal

Synonymous chemical names:
2-hexenal (e), (e)-2-hexenal, hexenal, 2-(e)-hexenal, (e)-hex-2-en-1-al, 2-hexena, 2-hexenal,€, (e)-hex-2-enal, (e) -hex-2-enal, 2-hexenal, (e)–2–hexenal, (e)-2- hexenal, (e)-2-hexenai, (E)-2-hexenal, e-2-hexenal, trans-hex-2-enal, 2-hexen-1-al, a-beta-hexenal, 2-Hexenal, 2e-hexenal, trans-2-hexenal, ( e )-hex-2-enal, (e)-2-hexenale

External chemical identifiers:
CID:CID_5281168, ChEMBL:CHEMBL2228570, ChEBI:CHEBI:28913, ZINC:ZINC000001531148, FDASRS:69JX3AIR1I, SureChEMBL:SCHEMBL29822, MolPort-001-769-762

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Chemical structure information

SMILES:
CCC/C=C/C=O

InChI:
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

InChIKey:
MBDOYVRWFFCFHM-SNAWJCMRSA-N

DeepSMILES:
CCC/C=C/C=O

Functional groups:
C/C=C/C=O

Link to spectral information:
MSBNK-RIKEN-PR100058

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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: 2.462

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Chemical structure download