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

*Links on SpectraBase are not permalinks.

2-Cyclohexen-1-one, 3-hydroxy-2-(1-oxobutyl)-5-(tetrahydro-2H-thiopyran-3-yl)-, sodium salt

View entire compound with spectra: 1 FTIR, and 1 Raman

2-Cyclohexen-1-one, 3-hydroxy-2-(1-oxobutyl)-5-(tetrahydro-2H-thiopyran-3-yl)-, sodium salt
SpectraBase Compound ID 9ae8aFMEXeH
InChI InChI=1S/C15H22O3S.Na/c1-2-4-12(16)15-13(17)7-11(8-14(15)18)10-5-3-6-19-9-10;/h10-11,17H,2-9H2,1H3;/q;+1/p-1
InChIKey RGFSXQIVHNVBEJ-UHFFFAOYSA-M
Mol Weight 304.37976928 g/mol
Molecular Formula C15H21NaO3S
Exact Mass 304.11091 g/mol

Raman Spectrum

Raman Spectrum

Subscribe to view the full spectrum.

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

SpectraBase Spectrum ID 9PxlX3rKSJr
Name 2-Cyclohexen-1-one, 3-hydroxy-2-(1-oxobutyl)-5-(tetrahydro-2H-thiopyran-3-yl)-, sodium salt; 2H-thiopyran, 2-cyclohexen-1-one derivative
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 304.110909987 u
Formula C15H21NaO3S
InChI InChI=1S/C15H22O3S.Na/c1-2-4-12(16)15-13(17)7-11(8-14(15)18)10-5-3-6-19-9-10;/h10-11,17H,2-9H2,1H3;/q;+1/p-1
InChIKey RGFSXQIVHNVBEJ-UHFFFAOYSA-M
Molecular Weight 304.380 g/mol
SMILES C1(=C(C(CC(C1)C1CSCCC1)=O)C(CCC)=O)[O-].[Na+]
Spectrum/Structure Validation Score (Raman) 0.876685