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Butyric acid, 4,4'-thiodi-, dioctadecyl ester

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Butyric acid, 4,4'-thiodi-, dioctadecyl ester
SpectraBase Compound ID GbNffiikwWJ
InChI InChI=1S/C44H86O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-43(45)37-35-41-49-42-36-38-44(46)48-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKey YVQOUDHDIAUWPN-UHFFFAOYSA-N
Mol Weight 711.2 g/mol
Molecular Formula C44H86O4S
Exact Mass 710.624682 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EaIUMhOgFFH
Name Butyric acid, 4,4'-thiodi-, dioctadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 710.624682419 u
Formula C44H86O4S
InChI InChI=1S/C44H86O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-43(45)37-35-41-49-42-36-38-44(46)48-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKey YVQOUDHDIAUWPN-UHFFFAOYSA-N
Molecular Weight 711.228 g/mol
SMILES C(C(OCCCCCCCCCCCCCCCCCC)=O)CCSCCCC(OCCCCCCCCCCCCCCCCCC)=O