Summary

IMPPAT Phytochemical identifier: IMPHY005734

Phytochemical name: 2,4,5-Trimethylbenzaldehyde

Synonymous chemical names:
2,4,5-trimethyl benzaldehyde, 2,4,5-trimethylbenzaldehyde, 2,4,5-trirnethylbenzaldehyde, duraldehyde, duryl aldehyde

External chemical identifiers:
CID:22013, ZINC:ZINC000002566202, SureChEMBL:SCHEMBL97117, MolPort-001-791-793

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Chemical structure information

SMILES:
O=Cc1cc(C)c(cc1C)C

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

InChIKey:
LROJZZICACKNJL-UHFFFAOYSA-N

DeepSMILES:
O=CcccC)ccc6C)))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

NP-Likeness score: -0.297

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Chemical structure download