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Terephthalic acid, 1,1,1-trifluoroprop-2-yl undecyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, 1,1,1-trifluoroprop-2-yl undecyl ester
SpectraBase Compound ID IaODkCcE2C5
InChI InChI=1S/C22H31F3O4/c1-3-4-5-6-7-8-9-10-11-16-28-20(26)18-12-14-19(15-13-18)21(27)29-17(2)22(23,24)25/h12-15,17H,3-11,16H2,1-2H3
InChIKey UJBDVUOGXCCWGZ-UHFFFAOYSA-N
Mol Weight 416.48 g/mol
Molecular Formula C22H31F3O4
Exact Mass 416.217444 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID tiIRpfy2Td
Name Terephthalic acid, 1,1,1-trifluoroprop-2-yl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 416.217443963 u
Formula C22H31F3O4
InChI InChI=1S/C22H31F3O4/c1-3-4-5-6-7-8-9-10-11-16-28-20(26)18-12-14-19(15-13-18)21(27)29-17(2)22(23,24)25/h12-15,17H,3-11,16H2,1-2H3
InChIKey UJBDVUOGXCCWGZ-UHFFFAOYSA-N
Molecular Weight 416.481 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCCCCCC)=O)C(OC(C(F)(F)F)C)=O