Summary

IMPPAT Phytochemical identifier: IMPHY006347

Phytochemical name: Hexanal

Synonymous chemical names:
2-hexanal, alpha-hexanal, hexanal, hexanal*, n-hexaldehyde, n-hexanal

External chemical identifiers:
CID:6184, ChEMBL:CHEMBL280331, ChEBI:88528, ZINC:ZINC000001641021, FDASRS:9DC2K31JJQ, SureChEMBL:SCHEMBL22263, MolPort-001-769-760

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Chemical structure information

SMILES:
CCCCCC=O

InChI:
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

InChIKey:
JARKCYVAAOWBJS-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O

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: 1.829

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Chemical structure download