Summary

IMPPAT Phytochemical identifier: IMPHY006661

Phytochemical name: Isobutyraldehyde

Synonymous chemical names:
2-methyl propanal, 2-methyl-propanal, 2-methylpropanal, isobutanal, isobutylaldehyde (2-methylpropanal), isobutyral

External chemical identifiers:
CID:6561, ChEMBL:CHEMBL1404017, ChEBI:48943, ZINC:ZINC000001866952, FDASRS:C42E28168L, SureChEMBL:SCHEMBL2996, MolPort-001-787-562

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Chemical structure information

SMILES:
O=CC(C)C

InChI:
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

InChIKey:
AMIMRNSIRUDHCM-UHFFFAOYSA-N

DeepSMILES:
O=CCC)C

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

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Chemical structure download