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12-Hydroxyoctadecanoic acid, pfb-D9-tms derivative

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

12-Hydroxyoctadecanoic acid, pfb-D9-tms derivative
SpectraBase Compound ID 6aAoJokymv2
InChI InChI=1S/C28H45F5O3Si/c1-5-6-7-14-17-21(36-37(2,3)4)18-15-12-10-8-9-11-13-16-19-23(34)35-20-22-24(29)26(31)28(33)27(32)25(22)30/h21H,5-20H2,1-4H3/i2D3,3D3,4D3
InChIKey SZOWBCQKOCUOQB-WVZRYRIDSA-N
Mol Weight 561.8 g/mol
Molecular Formula C28H362D9F5O3Si
Exact Mass 561.362303 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9oLPuy7VSuC
Name 12-Hydroxyoctadecanoic acid, pfb-D9-tms derivative
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 561.362303369 u
Formula C28H36[2D]9F5O3Si
InChI InChI=1S/C28H45F5O3Si/c1-5-6-7-14-17-21(36-37(2,3)4)18-15-12-10-8-9-11-13-16-19-23(34)35-20-22-24(29)26(31)28(33)27(32)25(22)30/h21H,5-20H2,1-4H3/i2D3,3D3,4D3
InChIKey SZOWBCQKOCUOQB-WVZRYRIDSA-N
Molecular Weight 561.797 g/mol
SMILES C1(=C(C(F)=C(C(=C1F)F)F)F)COC(=O)CCCCCCCCCCC(O[Si](C([2D])([2D])[2D])(C([2D])([2D])[2D])C([2D])([2D])[2D])CCCCCC