Summary

IMPPAT Phytochemical identifier: IMPHY016779

Phytochemical name: Nonyl octanoate

Synonymous chemical names:
nonyl octanoate

External chemical identifiers:
CID:589365, ChEBI:169078, ZINC:ZINC000086047262, FDASRS:X6F9O759XX, SureChEMBL:SCHEMBL333302

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Chemical structure information

SMILES:
CCCCCCCCCOC(=O)CCCCCCC

InChI:
InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3

InChIKey:
HSGQXSBXGSRINJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCOC=O)CCCCCCC

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.205

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Chemical structure download