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3-Trifluoromethylbenzoic acid, 4-pentadecyl ester

View entire compound with spectra: 1 NMR

3-Trifluoromethylbenzoic acid, 4-pentadecyl ester
SpectraBase Compound ID KcshMMaHRC9
InChI InChI=1S/C23H35F3O2/c1-3-5-6-7-8-9-10-11-12-17-21(14-4-2)28-22(27)19-15-13-16-20(18-19)23(24,25)26/h13,15-16,18,21H,3-12,14,17H2,1-2H3
InChIKey CLCVYGFOYIJFPB-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 3Bw376uGJHS
Name 3-Trifluoromethylbenzoic acid, 4-pentadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 400.258914854 u
Formula C23H35F3O2
InChI InChI=1S/C23H35F3O2/c1-3-5-6-7-8-9-10-11-12-17-21(14-4-2)28-22(27)19-15-13-16-20(18-19)23(24,25)26/h13,15-16,18,21H,3-12,14,17H2,1-2H3
InChIKey CLCVYGFOYIJFPB-UHFFFAOYSA-N
Molecular Weight 400.526 g/mol
SMILES C1=CC(C(OC(CCCCCCCCCCC)CCC)=O)=CC(=C1)C(F)(F)F