Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000038

Phytochemical name: Butyl decanoate

Synonymous chemical names:
butyl decanoate

External chemical identifiers:
CID:CID_35408, ZINC:ZINC000002034460, FDASRS:64W3201R25, SureChEMBL:SCHEMBL332903

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Chemical structure information

SMILES:
CCCCCCCCCC(=O)OCCCC

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

InChIKey:
ZRNCNTSXSYXHOW-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCC=O)OCCCC

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP007199

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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: 0.207

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Chemical structure download