Summary

IMPPAT Phytochemical identifier: IMPHY016318

Phytochemical name: 2,4,6-Trimethylbenzaldehyde

Synonymous chemical names:
2,4,5- or 2,4,6-trimethyl-benzaldehyde, 2,4,6-trimethtlbenzaldehyde, 2,4,6-trimethyl benzaldehyde, 2,4,6-trimethylbenzaldehyde, mesitylaldehyde

External chemical identifiers:
CID:10254, ChEMBL:CHEMBL3560744, ZINC:ZINC000001651948, FDASRS:4W00MG84DR, SureChEMBL:SCHEMBL79252, MolPort-001-780-135

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Chemical structure information

SMILES:
O=Cc1c(C)cc(cc1C)C

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

InChIKey:
HIKRJHFHGKZKRI-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: 0.123

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Chemical structure download