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

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Sebacic acid, octadecyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
SpectraBase Compound ID FxfI7WIHDtv
InChI InChI=1S/C33H56F8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-44-28(42)24-21-18-15-16-19-22-25-29(43)45-27-31(36,37)33(40,41)32(38,39)30(34)35/h30H,2-27H2,1H3
InChIKey VKLCKQUBDVRKLR-UHFFFAOYSA-N
Mol Weight 668.8 g/mol
Molecular Formula C33H56F8O4
Exact Mass 668.405086 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GmDtRsLYMtV
Name Sebacic acid, octadecyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 668.405085583 u
Formula C33H56F8O4
InChI InChI=1S/C33H56F8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-44-28(42)24-21-18-15-16-19-22-25-29(43)45-27-31(36,37)33(40,41)32(38,39)30(34)35/h30H,2-27H2,1H3
InChIKey VKLCKQUBDVRKLR-UHFFFAOYSA-N
Molecular Weight 668.794 g/mol
SMILES C(C(COC(=O)CCCCCCCCC(OCCCCCCCCCCCCCCCCCC)=O)(F)F)(C(C(F)F)(F)F)(F)F