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Sebacic acid, isohexyl 2,2,3,3,4,4,5,5-octafluoropentyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, isohexyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
SpectraBase Compound ID IUneUYrTOsD
InChI InChI=1S/C21H32F8O4/c1-15(2)10-9-13-32-16(30)11-7-5-3-4-6-8-12-17(31)33-14-19(24,25)21(28,29)20(26,27)18(22)23/h15,18H,3-14H2,1-2H3
InChIKey RTCFRBCTZQIFDT-UHFFFAOYSA-N
Mol Weight 500.5 g/mol
Molecular Formula C21H32F8O4
Exact Mass 500.217285 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AgsXfZDfIuH
Name Sebacic acid, isohexyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 500.217284810 u
Formula C21H32F8O4
InChI InChI=1S/C21H32F8O4/c1-15(2)10-9-13-32-16(30)11-7-5-3-4-6-8-12-17(31)33-14-19(24,25)21(28,29)20(26,27)18(22)23/h15,18H,3-14H2,1-2H3
InChIKey RTCFRBCTZQIFDT-UHFFFAOYSA-N
Molecular Weight 500.470 g/mol
SMILES C(C(COC(=O)CCCCCCCCC(OCCCC(C)C)=O)(F)F)(C(C(F)F)(F)F)(F)F