Summary

IMPPAT Phytochemical identifier: IMPHY009054

Phytochemical name: Octyl hexanoate

Synonymous chemical names:
octyl caproate, octyl hexanoate

External chemical identifiers:
CID:21006, ZINC:ZINC000001684760, FDASRS:19B54293W4, SureChEMBL:SCHEMBL333399

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Chemical structure information

SMILES:
CCCCCCCCOC(=O)CCCCC

InChI:
InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3

InChIKey:
CMNMHJVRZHGAAK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)CCCCC

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: 0.244

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Chemical structure download