For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

9-Octadecenethioic acid, 12-hydroxy-, S-t-butyl ester

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

9-Octadecenethioic acid, 12-hydroxy-, S-t-butyl ester
SpectraBase Compound ID 1AQJc0KMHvi
InChI InChI=1S/C22H42O2S/c1-5-6-7-14-17-20(23)18-15-12-10-8-9-11-13-16-19-21(24)25-22(2,3)4/h12,15,20,23H,5-11,13-14,16-19H2,1-4H3/b15-12+
InChIKey YJXRVYGWMCQANV-NTCAYCPXSA-N
Mol Weight 370.6 g/mol
Molecular Formula C22H42O2S
Exact Mass 370.290552 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID HnpXCl77RNk
Name 9-Octadecenethioic acid, 12-hydroxy-, S-T-butyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 370.290551764 u
Formula C22H42O2S
InChI InChI=1S/C22H42O2S/c1-5-6-7-14-17-20(23)18-15-12-10-8-9-11-13-16-19-21(24)25-22(2,3)4/h12,15,20,23H,5-11,13-14,16-19H2,1-4H3/b15-12+
InChIKey YJXRVYGWMCQANV-NTCAYCPXSA-N
Molecular Weight 370.636 g/mol
SMILES C(O)(CCCCCC)C\C=C\CCCCCCCC(SC(C)(C)C)=O