Summary

IMPPAT Phytochemical identifier: IMPHY016434

Phytochemical name: 4-Methylhexanal

Synonymous chemical names:
4-methylhexanal

External chemical identifiers:
CID:38756, SureChEMBL:SCHEMBL261739

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Chemical structure information

SMILES:
CC(CC)CCC=O

InChI:
InChI=1S/C7H14O/c1-3-7(2)5-4-6-8/h6-7H,3-5H2,1-2H3

InChIKey:
GIGNTOMJQYNUNL-UHFFFAOYSA-N

DeepSMILES:
CCCC))CCC=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: 2.036

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Chemical structure download