Summary

IMPPAT Phytochemical identifier: IMPHY016383

Phytochemical name: 3-Methylbenzaldehyde

Synonymous chemical names:
3-methylbenzaldehyde, m-tolualdehyde

External chemical identifiers:
CID:12105, ChEMBL:CHEMBL4475423, ChEBI:28476, ZINC:ZINC000000896722, FDASRS:OWH6650C4Y, SureChEMBL:SCHEMBL65797, MolPort-000-158-669

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Chemical structure information

SMILES:
O=Cc1cccc(c1)C

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

InChIKey:
OVWYEQOVUDKZNU-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, Terpenoids

NP-Likeness score: -0.546

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Chemical structure download