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4-Fluoro-3-trifluoromethylbenzoic acid, 5-tridecyl ester

View entire compound with spectra: 1 NMR

4-Fluoro-3-trifluoromethylbenzoic acid, 5-tridecyl ester
SpectraBase Compound ID IcOaxfEUeas
InChI InChI=1S/C21H30F4O2/c1-3-5-7-8-9-10-12-17(11-6-4-2)27-20(26)16-13-14-19(22)18(15-16)21(23,24)25/h13-15,17H,3-12H2,1-2H3
InChIKey KXNICVDPKRRGJT-UHFFFAOYSA-N
Mol Weight 390.46 g/mol
Molecular Formula C21H30F4O2
Exact Mass 390.218193 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID K7pZJaO2Zu4
Name 4-Fluoro-3-trifluoromethylbenzoic acid, 5-tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 390.218192856 u
Formula C21H30F4O2
InChI InChI=1S/C21H30F4O2/c1-3-5-7-8-9-10-12-17(11-6-4-2)27-20(26)16-13-14-19(22)18(15-16)21(23,24)25/h13-15,17H,3-12H2,1-2H3
InChIKey KXNICVDPKRRGJT-UHFFFAOYSA-N
Molecular Weight 390.463 g/mol
SMILES C1(=CC=C(C=C1C(F)(F)F)C(OC(CCCC)CCCCCCCC)=O)F