Summary

IMPPAT Phytochemical identifier: IMPHY006674

Phytochemical name: Isopentyl benzoate

Synonymous chemical names:
3-methyl-butyl-benzoate, 3-methylbutyl benzoate, isoamyl benzoate, isoamyl benzoate*, isoamylbenzoate, isopentyl benzoate

External chemical identifiers:
CID:7193, ChEMBL:CHEMBL2260711, ZINC:ZINC000000394936, FDASRS:0AY72CK43K, SureChEMBL:SCHEMBL132524, MolPort-001-797-448

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Chemical structure information

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

InChI:
InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey:
MLLAPOCBLWUFAP-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=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: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: -0.204

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Chemical structure download