Summary

IMPPAT Phytochemical identifier: IMPHY006026

Phytochemical name: 4-Methylbenzaldehyde

Synonymous chemical names:
4-methyl benzaldehyde (p-tolualdehyde), 4-methylbenzaldehyde, p-tolualdehyde, p-tolylaldehyde, tolualdehyde,p-

External chemical identifiers:
CID:7725, ChEMBL:CHEMBL190927, ChEBI:28617, ZINC:ZINC000000896404, FDASRS:GAX22QZ28Q, SureChEMBL:SCHEMBL29171, MolPort-000-141-279

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Chemical structure information

SMILES:
O=Cc1ccc(cc1)C

InChI:
InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3

InChIKey:
FXLOVSHXALFLKQ-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))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: -0.187

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Chemical structure download