Summary

IMPPAT Phytochemical identifier: IMPHY001865

Phytochemical name: 3-Methoxybenzaldehyde

Synonymous chemical names:
m-anisaldehyde, meta-anisaldehyde

External chemical identifiers:
CID:11569, ChEMBL:CHEMBL22585, ChEBI:136805, ZINC:ZINC000001676373, FDASRS:8ZAO7S0IVH, SureChEMBL:SCHEMBL23188, MolPort-000-871-236

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Chemical structure information

SMILES:
COc1cccc(c1)C=O

InChI:
InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3

InChIKey:
WMPDAIZRQDCGFH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)C=O

Functional groups:
cC=O, cOC

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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 Classifier Superclass: Phenolic acids (C6-C1), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Simple phenolic acids

NP-Likeness score: -0.252

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Chemical structure download