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Butanethioic acid, S-3-hydroxy-2-octanamidoethyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

Butanethioic acid, S-3-hydroxy-2-octanamidoethyl ester
SpectraBase Compound ID 2i9VibaIl03
InChI InChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-13(17)15-9-10-19-14(18)11-12(2)16/h12,16H,3-11H2,1-2H3,(H,15,17)
InChIKey CLRKXQDAEZOMOZ-UHFFFAOYSA-N
Mol Weight 289.43 g/mol
Molecular Formula C14H27NO3S
Exact Mass 289.171165 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1Mh8pa4eX91
Name Butanethioic acid, S-3-hydroxy-2-octanamidoethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 289.171164904 u
Formula C14H27NO3S
InChI InChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-13(17)15-9-10-19-14(18)11-12(2)16/h12,16H,3-11H2,1-2H3,(H,15,17)
InChIKey CLRKXQDAEZOMOZ-UHFFFAOYSA-N
SMILES C(=O)(NCCSC(CC(C)O)=O)CCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.861842