Summary

IMPPAT Phytochemical identifier: IMPHY011068

Phytochemical name: Pentyl benzoate

Synonymous chemical names:
amyl benzoate, benzoic acid, pentyl ester, pentyl benzoate

External chemical identifiers:
CID:16296, ZINC:ZINC000002038955, FDASRS:CLE7K4B29S, SureChEMBL:SCHEMBL132946, MolPort-001-786-490

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Chemical structure information

SMILES:
CCCCCOC(=O)c1ccccc1

InChI:
InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3

InChIKey:
QKNZNUNCDJZTCH-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=O)cccccc6

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: -0.191

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Chemical structure download