Summary

IMPPAT Phytochemical identifier: IMPHY016442

Phytochemical name: Benzylacetone

Synonymous chemical names:
4-phenyl-2--butanone, 4-phenyl-2-butanone, benzylacetone, benzylacetonef

External chemical identifiers:
CID:17355, ChEMBL:CHEMBL1490851, ZINC:ZINC000001587606, FDASRS:UZM5QH16YW, SureChEMBL:SCHEMBL1346, MolPort-001-783-857

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Chemical structure information

SMILES:
CC(=O)CCc1ccccc1

InChI:
InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey:
AKGGYBADQZYZPD-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCcccccc6

Functional groups:
CC(C)=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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.049

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Chemical structure download