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2-Butyl-2-ethyl-1,3-propanediol, dibenzenesulfonate

View entire compound with spectra: 3 NMR, and 1 FTIR

2-Butyl-2-ethyl-1,3-propanediol, dibenzenesulfonate
SpectraBase Compound ID HRp8P1kVAKC
InChI InChI=1S/C21H28O6S2/c1-3-5-16-21(4-2,17-26-28(22,23)19-12-8-6-9-13-19)18-27-29(24,25)20-14-10-7-11-15-20/h6-15H,3-5,16-18H2,1-2H3
InChIKey CQWLAPNCXNPUND-UHFFFAOYSA-N
Mol Weight 440.57 g/mol
Molecular Formula C21H28O6S2
Exact Mass 440.132731 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DtvjMz3JKdV
Name 2-Butyl-2-ethyl-1,3-propanediol, dibenzenesulfonate
Comments Computed using HOSE algorithm
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Exact Mass 440.132730964 u
Formula C21H28O6S2
InChI InChI=1S/C21H28O6S2/c1-3-5-16-21(4-2,17-26-28(22,23)19-12-8-6-9-13-19)18-27-29(24,25)20-14-10-7-11-15-20/h6-15H,3-5,16-18H2,1-2H3
InChIKey CQWLAPNCXNPUND-UHFFFAOYSA-N
Molecular Weight 440.569 g/mol
SMILES C=1C(=CC=CC1)S(=O)(=O)OCC(COS(=O)(=O)C=1C=CC=CC1)(CCCC)CC