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

View entire compound with spectra: 1 NMR

3-Fluoro-5-trifluoromethylbenzoic acid, 5-tridecyl ester
SpectraBase Compound ID Go1bBPJjbvR
InChI InChI=1S/C21H30F4O2/c1-3-5-7-8-9-10-12-19(11-6-4-2)27-20(26)16-13-17(21(23,24)25)15-18(22)14-16/h13-15,19H,3-12H2,1-2H3
InChIKey ACORFCVSHQLGRW-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 4nmPt8CA2xh
Name 3-Fluoro-5-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/c1-3-5-7-8-9-10-12-19(11-6-4-2)27-20(26)16-13-17(21(23,24)25)15-18(22)14-16/h13-15,19H,3-12H2,1-2H3
InChIKey ACORFCVSHQLGRW-UHFFFAOYSA-N
Molecular Weight 390.463 g/mol
SMILES C1(=CC(=CC(=C1)C(F)(F)F)C(OC(CCCC)CCCCCCCC)=O)F