Summary

IMPPAT Phytochemical identifier: IMPHY000692

Phytochemical name: 2-Methylbenzaldehyde

Synonymous chemical names:
2-methyl-benzaldehyde, 2-methylbenzaldehyde

External chemical identifiers:
CID:10722, ChEMBL:CHEMBL1487138, ChEBI:27434, ZINC:ZINC000000896726, FDASRS:Q7E5H6W6BG, SureChEMBL:SCHEMBL58273, MolPort-000-871-244

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Chemical structure information

SMILES:
O=Cc1ccccc1C

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

InChIKey:
BTFQKIATRPGRBS-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C

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: -0.427

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Chemical structure download