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6-Fluoro-2-trifluoromethylbenzoic acid, eicosyl ester

View entire compound with spectra: 1 NMR

6-Fluoro-2-trifluoromethylbenzoic acid, eicosyl ester
SpectraBase Compound ID LuXD9ppoZ2S
InChI InChI=1S/C28H44F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34-27(33)26-24(28(30,31)32)21-20-22-25(26)29/h20-22H,2-19,23H2,1H3
InChIKey WERBBMGFHSPNEV-UHFFFAOYSA-N
Mol Weight 488.7 g/mol
Molecular Formula C28H44F4O2
Exact Mass 488.327743 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 86TJ4n2zmt4
Name 6-Fluoro-2-trifluoromethylbenzoic acid, eicosyl ester
Comments Computed using HOSE algorithm
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Exact Mass 488.327743307 u
Formula C28H44F4O2
InChI InChI=1S/C28H44F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34-27(33)26-24(28(30,31)32)21-20-22-25(26)29/h20-22H,2-19,23H2,1H3
InChIKey WERBBMGFHSPNEV-UHFFFAOYSA-N
Molecular Weight 488.652 g/mol
SMILES C(CCCCCCCCCOC(C1=C(C=CC=C1C(F)(F)F)F)=O)CCCCCCCCCC