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Terephthalic acid, heptyl 4-trifluoromethoxybenzyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, heptyl 4-trifluoromethoxybenzyl ester
SpectraBase Compound ID 3MT9052XfF6
InChI InChI=1S/C23H25F3O5/c1-2-3-4-5-6-15-29-21(27)18-9-11-19(12-10-18)22(28)30-16-17-7-13-20(14-8-17)31-23(24,25)26/h7-14H,2-6,15-16H2,1H3
InChIKey QRADQWOAFLOSGC-UHFFFAOYSA-N
Mol Weight 438.44 g/mol
Molecular Formula C23H25F3O5
Exact Mass 438.165408 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Gd4GXgDC1L7
Name Terephthalic acid, heptyl 4-trifluoromethoxybenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 438.165408389 u
Formula C23H25F3O5
InChI InChI=1S/C23H25F3O5/c1-2-3-4-5-6-15-29-21(27)18-9-11-19(12-10-18)22(28)30-16-17-7-13-20(14-8-17)31-23(24,25)26/h7-14H,2-6,15-16H2,1H3
InChIKey QRADQWOAFLOSGC-UHFFFAOYSA-N
Molecular Weight 438.443 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCC)=O)C(=O)OCC1=CC=C(C=C1)OC(F)(F)F