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4-Trifluoromethylbenzoic acid, 3-pentadecyl ester

View entire compound with spectra: 1 NMR

4-Trifluoromethylbenzoic acid, 3-pentadecyl ester
SpectraBase Compound ID AApqz9ay0jQ
InChI InChI=1S/C23H35F3O2/c1-3-5-6-7-8-9-10-11-12-13-14-21(4-2)28-22(27)19-15-17-20(18-16-19)23(24,25)26/h15-18,21H,3-14H2,1-2H3
InChIKey BEPWOQDWHCZELD-UHFFFAOYSA-N
Mol Weight 400.5 g/mol
Molecular Formula C23H35F3O2
Exact Mass 400.258915 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Fb3SwcTDEhP
Name 4-Trifluoromethylbenzoic acid, 3-pentadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 400.258914854 u
Formula C23H35F3O2
InChI InChI=1S/C23H35F3O2/c1-3-5-6-7-8-9-10-11-12-13-14-21(4-2)28-22(27)19-15-17-20(18-16-19)23(24,25)26/h15-18,21H,3-14H2,1-2H3
InChIKey BEPWOQDWHCZELD-UHFFFAOYSA-N
Molecular Weight 400.526 g/mol
SMILES CCC(OC(=O)C1=CC=C(C(F)(F)F)C=C1)CCCCCCCCCCCC