Summary

IMPPAT Phytochemical identifier: IMPHY015502

Phytochemical name: Benzyl isobutyrate

Synonymous chemical names:
benzyl isobutanoate, benzyl isobutyrate

External chemical identifiers:
CID:7646, ChEMBL:CHEMBL3561355, ChEBI:173823, ZINC:ZINC000001677783, FDASRS:P98PE45V9M, SureChEMBL:SCHEMBL112859, MolPort-003-959-964

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Chemical structure information

SMILES:
CC(C(=O)OCc1ccccc1)C

InChI:
InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

InChIKey:
UIKJRDSCEYGECG-UHFFFAOYSA-N

DeepSMILES:
CCC=O)OCcccccc6)))))))))C

Functional groups:
COC(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

ClassyFire Subclass: Benzyloxycarbonyls

NP-Likeness score: -0.008

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Chemical structure download