Summary

IMPPAT Phytochemical identifier: IMPHY015772

Phytochemical name: Isopropyl octanoate

Synonymous chemical names:
isopropyl octanoate, isopropyl-n-octanoate

External chemical identifiers:
CID:21606, ZINC:ZINC000001608543, FDASRS:GHK5I7U9ZD, SureChEMBL:SCHEMBL333276

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Chemical structure information

SMILES:
CCCCCCCC(=O)OC(C)C

InChI:
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3

InChIKey:
WCGIIHOFOFCKSM-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)OCC)C

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 acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.023

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Chemical structure download