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3-Fluoro-5-trifluoromethylbenzoic acid, 2-tridecyl ester

View entire compound with spectra: 1 NMR

3-Fluoro-5-trifluoromethylbenzoic acid, 2-tridecyl ester
SpectraBase Compound ID APLIVb8Kclu
InChI InChI=1S/C21H30F4O2/c1-3-4-5-6-7-8-9-10-11-12-16(2)27-20(26)17-13-18(21(23,24)25)15-19(22)14-17/h13-16H,3-12H2,1-2H3
InChIKey ZNLCVYNGFBPYAB-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 4JsEtLDYA2s
Name 3-Fluoro-5-trifluoromethylbenzoic acid, 2-tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 390.218192856 u
Formula C21H30F4O2
InChI InChI=1S/C21H30F4O2/c1-3-4-5-6-7-8-9-10-11-12-16(2)27-20(26)17-13-18(21(23,24)25)15-19(22)14-17/h13-16H,3-12H2,1-2H3
InChIKey ZNLCVYNGFBPYAB-UHFFFAOYSA-N
Molecular Weight 390.463 g/mol
SMILES C1(=CC(=CC(=C1)C(F)(F)F)C(OC(C)CCCCCCCCCCC)=O)F