Summary

IMPPAT Phytochemical identifier: IMPHY017281

Phytochemical name: 2,3-Dimethylbenzaldehyde

Synonymous chemical names:
dimethylbenzaldehyde

External chemical identifiers:
CID:34224, ZINC:ZINC000004979257, SureChEMBL:SCHEMBL29444, MolPort-001-769-837

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Chemical structure information

SMILES:
O=Cc1cccc(c1C)C

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

InChIKey:
UIFVCPMLQXKEEU-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C))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: -0.356

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Chemical structure download