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Fumaric acid, hexadecyl 2,2,2-trifluoroethyl ester

View entire compound with spectra: 1 NMR

Fumaric acid, hexadecyl 2,2,2-trifluoroethyl ester
SpectraBase Compound ID 3Dq9sPJPr1c
InChI InChI=1S/C22H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-20(26)16-17-21(27)29-19-22(23,24)25/h16-17H,2-15,18-19H2,1H3/b17-16+
InChIKey VXYGDTVSELMRSH-WUKNDPDISA-N
Mol Weight 422.5 g/mol
Molecular Formula C22H37F3O4
Exact Mass 422.264394 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7AIBI1IMnfH
Name Fumaric acid, hexadecyl 2,2,2-trifluoroethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 422.264394156 u
Formula C22H37F3O4
InChI InChI=1S/C22H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-20(26)16-17-21(27)29-19-22(23,24)25/h16-17H,2-15,18-19H2,1H3/b17-16+
InChIKey VXYGDTVSELMRSH-WUKNDPDISA-N
Molecular Weight 422.529 g/mol
SMILES C(COC(\C=C\C(OCCCCCCCCCCCCCCCC)=O)=O)(F)(F)F