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Diethylmalonic acid, heptadecyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
SpectraBase Compound ID KW4QfQsx6HI
InChI InChI=1S/C29H48F8O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-40-24(38)26(5-2,6-3)25(39)41-22-27(32,33)29(36,37)28(34,35)23(30)31/h23H,4-22H2,1-3H3
InChIKey CLDKJRIXJSOQKG-UHFFFAOYSA-N
Mol Weight 612.7 g/mol
Molecular Formula C29H48F8O4
Exact Mass 612.342485 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4T7O7PDTKsP
Name Diethylmalonic acid, heptadecyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 612.342485326 u
Formula C29H48F8O4
InChI InChI=1S/C29H48F8O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-40-24(38)26(5-2,6-3)25(39)41-22-27(32,33)29(36,37)28(34,35)23(30)31/h23H,4-22H2,1-3H3
InChIKey CLDKJRIXJSOQKG-UHFFFAOYSA-N
Molecular Weight 612.686 g/mol
SMILES C(C(C(OCCCCCCCCCCCCCCCCC)=O)(CC)CC)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)=O