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

View entire compound with spectra: 1 NMR

Terephthalic acid, butyl 2,2,2-trifluoro-1-phenylethyl ester
SpectraBase Compound ID DuMLCAv4IUO
InChI InChI=1S/C20H19F3O4/c1-2-3-13-26-18(24)15-9-11-16(12-10-15)19(25)27-17(20(21,22)23)14-7-5-4-6-8-14/h4-12,17H,2-3,13H2,1H3
InChIKey UHNIWRFVWNGEMX-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 A1tpzIA8Gkq
Name Terephthalic acid, butyl 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/c1-2-3-13-26-18(24)15-9-11-16(12-10-15)19(25)27-17(20(21,22)23)14-7-5-4-6-8-14/h4-12,17H,2-3,13H2,1H3
InChIKey UHNIWRFVWNGEMX-UHFFFAOYSA-N
Molecular Weight 380.363 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCC)=O)C(=O)OC(C(F)(F)F)C1=CC=CC=C1