Summary

IMPPAT Phytochemical identifier: IMPHY007539

Phytochemical name: Phenylacetaldehyde

Synonymous chemical names:
2-phenylacetaldehyde, benzeneacetaldehyde, phen ylacetaldehyde, phenyl acetaldehyde, phenylacetaldeh yde, phenylacetaldehyde, phenylacetaldehyde b, phenylacetaldehydeb, phenylacetaldehyde⁄

External chemical identifiers:
CID:998, ChEMBL:CHEMBL1233464, ChEBI:16424, ZINC:ZINC000000895323, FDASRS:U8J5PLW9MR, SureChEMBL:SCHEMBL18972, MolPort-001-780-108

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Chemical structure information

SMILES:
O=CCc1ccccc1

InChI:
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

InChIKey:
DTUQWGWMVIHBKE-UHFFFAOYSA-N

DeepSMILES:
O=CCcccccc6

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: Phenylacetaldehydes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.798

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Chemical structure download