Summary

IMPPAT Phytochemical identifier: IMPHY016699

Phytochemical name: Isobutyl nonanoate

Synonymous chemical names:
isobutyl nonanoate

External chemical identifiers:
CID:169223, ZINC:ZINC000002566348, FDASRS:8J1S30GF9R, SureChEMBL:SCHEMBL2397946

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Chemical structure information

SMILES:
CCCCCCCCC(=O)OCC(C)C

InChI:
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-13(14)15-11-12(2)3/h12H,4-11H2,1-3H3

InChIKey:
NVVLMTNIHQHZPR-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=O)OCCC)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: 0.239

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Chemical structure download