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5-Fluoro-2-trifluoromethylbenzoic acid, octadecyl ester

View entire compound with spectra: 1 NMR

5-Fluoro-2-trifluoromethylbenzoic acid, octadecyl ester
SpectraBase Compound ID 9REjUibQwsD
InChI InChI=1S/C26H40F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-32-25(31)23-21-22(27)18-19-24(23)26(28,29)30/h18-19,21H,2-17,20H2,1H3
InChIKey NQXUEXLRVFBNLX-UHFFFAOYSA-N
Mol Weight 460.6 g/mol
Molecular Formula C26H40F4O2
Exact Mass 460.296443 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Hy3ITEN3oUZ
Name 5-Fluoro-2-trifluoromethylbenzoic acid, octadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 460.296443178 u
Formula C26H40F4O2
InChI InChI=1S/C26H40F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-32-25(31)23-21-22(27)18-19-24(23)26(28,29)30/h18-19,21H,2-17,20H2,1H3
InChIKey NQXUEXLRVFBNLX-UHFFFAOYSA-N
Molecular Weight 460.598 g/mol
SMILES C(CCCCCCCCCOC(C1=C(C=CC(=C1)F)C(F)(F)F)=O)CCCCCCCC