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Terephthalic acid, isobutyl 4-(trifluoromethyl)benzyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, isobutyl 4-(trifluoromethyl)benzyl ester
SpectraBase Compound ID CynFxxdw34J
InChI InChI=1S/C20H19F3O4/c1-13(2)11-26-18(24)15-5-7-16(8-6-15)19(25)27-12-14-3-9-17(10-4-14)20(21,22)23/h3-10,13H,11-12H2,1-2H3
InChIKey CDVWOWSCKBQRHA-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 Gbz77EKNO3D
Name Terephthalic acid, isobutyl 4-(trifluoromethyl)benzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 380.123543577 u
Formula C20H19F3O4
InChI InChI=1S/C20H19F3O4/c1-13(2)11-26-18(24)15-5-7-16(8-6-15)19(25)27-12-14-3-9-17(10-4-14)20(21,22)23/h3-10,13H,11-12H2,1-2H3
InChIKey CDVWOWSCKBQRHA-UHFFFAOYSA-N
Molecular Weight 380.363 g/mol
SMILES C1=CC(=CC=C1C(OCC1=CC=C(C=C1)C(F)(F)F)=O)C(OCC(C)C)=O