Summary

IMPPAT Phytochemical identifier: IMPHY015274

Phytochemical name: 2-Methyl-3-(p-tolyl)propionaldehyde

Synonymous chemical names:
2-methyl 3(p-tolyl propionaldehyde) 1210

External chemical identifiers:
CID:95594, FDASRS:5CDC30289S, SureChEMBL:SCHEMBL227153

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Chemical structure information

SMILES:
O=CC(Cc1ccc(cc1)C)C

InChI:
InChI=1S/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3

InChIKey:
SGVBCLGVIOFAFT-UHFFFAOYSA-N

DeepSMILES:
O=CCCcccccc6))C))))))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: Phenylpropanes

NP-Likeness score: 0.537

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Chemical structure download