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

View entire compound with spectra: 1 NMR

Terephthalic acid, heptyl 2,2,2-trifluoro-1-phenylethyl ester
SpectraBase Compound ID 1Ce549ByW2F
InChI InChI=1S/C23H25F3O4/c1-2-3-4-5-9-16-29-21(27)18-12-14-19(15-13-18)22(28)30-20(23(24,25)26)17-10-7-6-8-11-17/h6-8,10-15,20H,2-5,9,16H2,1H3
InChIKey YBSGMZLPYBGLBU-UHFFFAOYSA-N
Mol Weight 422.44 g/mol
Molecular Formula C23H25F3O4
Exact Mass 422.170494 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4qGI9WAKKp8
Name Terephthalic acid, heptyl 2,2,2-trifluoro-1-phenylethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 422.170493770 u
Formula C23H25F3O4
InChI InChI=1S/C23H25F3O4/c1-2-3-4-5-9-16-29-21(27)18-12-14-19(15-13-18)22(28)30-20(23(24,25)26)17-10-7-6-8-11-17/h6-8,10-15,20H,2-5,9,16H2,1H3
InChIKey YBSGMZLPYBGLBU-UHFFFAOYSA-N
Molecular Weight 422.444 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCC)=O)C(=O)OC(C(F)(F)F)C1=CC=CC=C1