Summary

IMPPAT Phytochemical identifier: IMPHY012995

Phytochemical name: 2,3,6-Trimethylbenzaldehyde

Synonymous chemical names:
2,3,6-trimethylbenzaldehyde

External chemical identifiers:
CID:10236014, SureChEMBL:SCHEMBL1311843, MolPort-046-868-385

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Chemical structure information

SMILES:
O=Cc1c(C)ccc(c1C)C

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

InChIKey:
NHMDCMLCZRILTI-UHFFFAOYSA-N

DeepSMILES:
O=CccC)cccc6C))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-Likeness score: 0.336

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Chemical structure download