Summary

IMPPAT Phytochemical identifier: IMPHY015504

Phytochemical name: Benzyl nonanoate

Synonymous chemical names:
benzyl nonanoate

External chemical identifiers:
CID:80960, ZINC:ZINC000002564120, FDASRS:7MCG3KKQ5N, SureChEMBL:SCHEMBL3836540

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Chemical structure information

SMILES:
CCCCCCCCC(=O)OCc1ccccc1

InChI:
InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-16(17)18-14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3

InChIKey:
KVIQEJMWUXBBQJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=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: 0.02

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Chemical structure download