Summary

IMPPAT Phytochemical identifier: IMPHY015529

Phytochemical name: Butyl nonanoate

Synonymous chemical names:
butyl nonanoate

External chemical identifiers:
CID:39742, FDASRS:9YX9F28J2N, SureChEMBL:SCHEMBL395831

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Chemical structure information

SMILES:
CCCCCCCCC(=O)OCCCC

InChI:
InChI=1S/C13H26O2/c1-3-5-7-8-9-10-11-13(14)15-12-6-4-2/h3-12H2,1-2H3

InChIKey:
DOLFPCDDMUMIMR-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=O)OCCCC

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: 0.221

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Chemical structure download