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Octadecanoic acid, 2-mercapto-

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

Octadecanoic acid, 2-mercapto-
SpectraBase Compound ID 6W68sTaHHXV
InChI InChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(21)18(19)20/h17,21H,2-16H2,1H3,(H,19,20)
InChIKey NTKCAHRZWRIYFH-UHFFFAOYSA-N
Mol Weight 316.5 g/mol
Molecular Formula C18H36O2S
Exact Mass 316.243602 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID L9IFr682Af5
Name Octadecanoic acid, 2-mercapto-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 316.243601571 u
Formula C18H36O2S
InChI InChI=1S/C18H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(21)18(19)20/h17,21H,2-16H2,1H3,(H,19,20)
InChIKey NTKCAHRZWRIYFH-UHFFFAOYSA-N
Molecular Weight 316.544 g/mol
SMILES CCCCCCCCCCCCCCCCC(S)C(O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.895586