Summary

IMPPAT Phytochemical identifier: IMPHY017606

Phytochemical name: 3-Hydroxy-4-phenylbutan-2-one

Synonymous chemical names:
3-hydroxy-4-phenyl-2-butanone

External chemical identifiers:
CID:6428929, FDASRS:EP0R730B2H, SureChEMBL:SCHEMBL105702

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Chemical structure information

SMILES:
OC(C(=O)C)Cc1ccccc1

InChI:
InChI=1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3

InChIKey:
QBCUUJGHWFKMDC-UHFFFAOYSA-N

DeepSMILES:
OCC=O)C))Ccccccc6

Functional groups:
CC(C)=O, CO

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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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.714

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Chemical structure download