Summary

IMPPAT Phytochemical identifier: IMPHY012671

Phytochemical name: 2,3,4-Trimethylbenzaldehyde

Synonymous chemical names:
2,3,4,-trimethylbenzaldehyde, 2,3,4-trimethyl benzaldehyde, 2,3,4-trimethylbenzaldehyde

External chemical identifiers:
CID:2752597, ZINC:ZINC000003847641, SureChEMBL:SCHEMBL366594, MolPort-003-661-849

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Chemical structure information

SMILES:
O=Cc1ccc(c(c1C)C)C

InChI:
InChI=1S/C10H12O/c1-7-4-5-10(6-11)9(3)8(7)2/h4-6H,1-3H3

InChIKey:
RPZOPDOUASNMNP-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C))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: -0.127

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Chemical structure download