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Terephthalic acid, isobutyl 4-trifluoromethoxybenzyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, isobutyl 4-trifluoromethoxybenzyl ester
SpectraBase Compound ID 9a2w4rLGyEq
InChI InChI=1S/C20H19F3O5/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)28-20(21,22)23/h3-10,13H,11-12H2,1-2H3
InChIKey ONXYLCFRXWJPFJ-UHFFFAOYSA-N
Mol Weight 396.36 g/mol
Molecular Formula C20H19F3O5
Exact Mass 396.118458 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6XpTBZ13opv
Name Terephthalic acid, isobutyl 4-trifluoromethoxybenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 396.118458196 u
Formula C20H19F3O5
InChI InChI=1S/C20H19F3O5/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)28-20(21,22)23/h3-10,13H,11-12H2,1-2H3
InChIKey ONXYLCFRXWJPFJ-UHFFFAOYSA-N
Molecular Weight 396.362 g/mol
SMILES C1(=CC=C(C=C1)C(OCC(C)C)=O)C(=O)OCC1=CC=C(C=C1)OC(F)(F)F