Summary

IMPPAT Phytochemical identifier: IMPHY015506

Phytochemical name: Benzyl valerate

Synonymous chemical names:
benzyl pentanoate, benzyl valerate

External chemical identifiers:
CID:82584, ZINC:ZINC000002515963, FDASRS:0195831F8E, SureChEMBL:SCHEMBL133636, MolPort-003-935-086

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Chemical structure information

SMILES:
CCCCC(=O)OCc1ccccc1

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

InChIKey:
YZJCDVRXBOPXSQ-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)OCcccccc6

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 Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.188

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Chemical structure download