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5-Fluoro-2-trifluoromethylbenzoic acid, eicosyl ester

View entire compound with spectra: 1 NMR

5-Fluoro-2-trifluoromethylbenzoic acid, eicosyl ester
SpectraBase Compound ID Al2ZfeBjfpu
InChI InChI=1S/C28H44F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-27(33)25-23-24(29)20-21-26(25)28(30,31)32/h20-21,23H,2-19,22H2,1H3
InChIKey OZWODBSSZVOBQH-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 Ei8HPlYaiYN
Name 5-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/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-27(33)25-23-24(29)20-21-26(25)28(30,31)32/h20-21,23H,2-19,22H2,1H3
InChIKey OZWODBSSZVOBQH-UHFFFAOYSA-N
Molecular Weight 488.652 g/mol
SMILES C(CCCCCCCCCOC(C1=C(C=CC(=C1)F)C(F)(F)F)=O)CCCCCCCCCC