Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001305

Phytochemical name: 3-Methylbutanal

Synonymous chemical names:
isovaleraldehyde, isovaleraldehyde (3-methylbutanal), 3-methyibutanai, 3-methyl!butanal, 3-methyl butanal (=isovaleraldehyde), 3-methylbutanal, Isovaleraldehyde, 3-methylbutanal (= isovaleraldehyde), 3-methyl-butanal

External chemical identifiers:
CID:CID_11552, ChEMBL:CHEMBL18360, ChEBI:CHEBI:16638, ZINC:ZINC000000896832, FDASRS:69931RWI96, SureChEMBL:SCHEMBL16240, MolPort-001-787-528

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Chemical structure information

SMILES:
O=CCC(C)C

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

InChIKey:
YGHRJJRRZDOVPD-UHFFFAOYSA-N

DeepSMILES:
O=CCCC)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: 1.593

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Chemical structure download