Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002166

Phytochemical name: 3-Methyl-2-butenal

Synonymous chemical names:
3-methyl-2-butenal (syn. prenal), 3-methyl-2-butenal

External chemical identifiers:
CID:CID_61020, ChEMBL:CHEMBL453815, ChEBI:CHEBI:15825, ZINC:ZINC000100006189, FDASRS:2JZ2B60W76, SureChEMBL:SCHEMBL250376, MolPort-003-929-651

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Chemical structure information

SMILES:
O=CC=C(C)C

InChI:
InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3

InChIKey:
SEPQTYODOKLVSB-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)C

Functional groups:
CC(C)=CC=O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS049802

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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, Terpenoids

NP Classifier Superclass: Fatty acyls, Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids, Fatty aldehydes

NP-Likeness score: 1.988

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Chemical structure download