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Diethylmalonic acid, pentadecyl 1,1,1-trifluoroprop-2-yl ester

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Diethylmalonic acid, pentadecyl 1,1,1-trifluoroprop-2-yl ester
SpectraBase Compound ID FYOedwCjEcK
InChI InChI=1S/C25H45F3O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-31-22(29)24(6-2,7-3)23(30)32-21(4)25(26,27)28/h21H,5-20H2,1-4H3
InChIKey CSPGGGMCKKHFKJ-UHFFFAOYSA-N
Mol Weight 466.6 g/mol
Molecular Formula C25H45F3O4
Exact Mass 466.326994 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FVJYw26sGUQ
Name Diethylmalonic acid, pentadecyl 1,1,1-trifluoroprop-2-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 466.326994414 u
Formula C25H45F3O4
InChI InChI=1S/C25H45F3O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-31-22(29)24(6-2,7-3)23(30)32-21(4)25(26,27)28/h21H,5-20H2,1-4H3
InChIKey CSPGGGMCKKHFKJ-UHFFFAOYSA-N
Molecular Weight 466.626 g/mol
SMILES C(C(C(OCCCCCCCCCCCCCCC)=O)(CC)CC)(OC(C(F)(F)F)C)=O