Summary

IMPPAT Phytochemical identifier: IMPHY016709

Phytochemical name: Isopropyl benzoate

Synonymous chemical names:
isopropyl benzoate

External chemical identifiers:
CID:13654, ChEMBL:CHEMBL2260721, ZINC:ZINC000002040153, FDASRS:1Q2618834N, SureChEMBL:SCHEMBL96918, MolPort-003-855-298

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Chemical structure information

SMILES:
CC(OC(=O)c1ccccc1)C

InChI:
InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey:
FEXQDZTYJVXMOS-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)cccccc6))))))))C

Functional groups:
cC(=O)OC

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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: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: -0.535

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Chemical structure download