Summary

IMPPAT Phytochemical identifier: IMPHY011037

Phytochemical name: 3,4-Dimethylbenzaldehyde

Synonymous chemical names:
3,4-dimethyl benzaldehyde, 3,4-dimethylbenzaldehyde

External chemical identifiers:
CID:22278, ChEMBL:CHEMBL3187739, ChEBI:167406, ZINC:ZINC000002146875, FDASRS:16G1J12ARB, SureChEMBL:SCHEMBL98097, MolPort-001-768-056

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Chemical structure information

SMILES:
O=Cc1ccc(c(c1)C)C

InChI:
InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3

InChIKey:
POQJHLBMLVTHAU-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6)C))C

Functional groups:
cC=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoyl derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids, Terpenoids

NP-Likeness score: -0.47

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Chemical structure download