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Adipic acid, octadecyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
SpectraBase Compound ID 2x8zCOu9F4n
InChI InChI=1S/C29H48F8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-40-24(38)20-17-18-21-25(39)41-23-27(32,33)29(36,37)28(34,35)26(30)31/h26H,2-23H2,1H3
InChIKey RJXNBVTVZREHGI-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 97eMBqWldEA
Name Adipic acid, octadecyl 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/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-40-24(38)20-17-18-21-25(39)41-23-27(32,33)29(36,37)28(34,35)26(30)31/h26H,2-23H2,1H3
InChIKey RJXNBVTVZREHGI-UHFFFAOYSA-N
Molecular Weight 612.686 g/mol
SMILES C(CCC(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)=O)CC(OCCCCCCCCCCCCCCCCCC)=O