Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014294

Phytochemical name: Butyl stearate

Synonymous chemical names:
n-butyl stearate

External chemical identifiers:
CID:CID_31278, ChEBI:CHEBI:85983, ZINC:ZINC000060254423, FDASRS:6Y0AI5605C, SureChEMBL:SCHEMBL28437, MolPort-003-939-325

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCCCC

InChI:
InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3

InChIKey:
ULBTUVJTXULMLP-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=O)OCCCC

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-Athens_Univ-AU505601, MSBNK-Athens_Univ-AU505602, MSBNK-Athens_Univ-AU505603, MSBNK-Athens_Univ-AU505604, MSBNK-Athens_Univ-AU505605

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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: 0.138

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Chemical structure download