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Terephthalic acid, isobutyl 2,2,2-trifluoro-1-phenylethyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, isobutyl 2,2,2-trifluoro-1-phenylethyl ester
SpectraBase Compound ID DDEwkJx8u9D
InChI InChI=1S/C20H19F3O4/c1-13(2)12-26-18(24)15-8-10-16(11-9-15)19(25)27-17(20(21,22)23)14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3
InChIKey JWWRFQFVRSKPIX-UHFFFAOYSA-N
Mol Weight 380.36 g/mol
Molecular Formula C20H19F3O4
Exact Mass 380.123544 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4MByLgkUVBw
Name Terephthalic acid, isobutyl 2,2,2-trifluoro-1-phenylethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 380.123543577 u
Formula C20H19F3O4
InChI InChI=1S/C20H19F3O4/c1-13(2)12-26-18(24)15-8-10-16(11-9-15)19(25)27-17(20(21,22)23)14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3
InChIKey JWWRFQFVRSKPIX-UHFFFAOYSA-N
Molecular Weight 380.363 g/mol
SMILES C1(=CC=C(C=C1)C(OCC(C)C)=O)C(=O)OC(C(F)(F)F)C1=CC=CC=C1