Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003024

Phytochemical name: 2-Methylbutyraldehyde

Synonymous chemical names:
2-methyl-butanal, 2-methyl butanal, 2-methylbutanal

External chemical identifiers:
CID:CID_7284, ChEMBL:CHEMBL2270060, ChEBI:CHEBI:16182, FDASRS:47H597M1YY, SureChEMBL:SCHEMBL43412, MolPort-001-786-891

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Chemical structure information

SMILES:
CC(C=O)CC

InChI:
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3

InChIKey:
BYGQBDHUGHBGMD-UHFFFAOYSA-N

DeepSMILES:
CCC=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: 1.884

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Chemical structure download