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2-Fluoro-6-trifluoromethylbenzoic acid, 6-tridecyl ester

View entire compound with spectra: 1 NMR

2-Fluoro-6-trifluoromethylbenzoic acid, 6-tridecyl ester
SpectraBase Compound ID 4Gzc9hQIiFE
InChI InChI=1S/C21H30F4O2/c1-3-5-7-8-10-13-16(12-9-6-4-2)27-20(26)19-17(21(23,24)25)14-11-15-18(19)22/h11,14-16H,3-10,12-13H2,1-2H3
InChIKey ICZGBASKFDHTCL-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 3T7vUvSEOMu
Name 2-Fluoro-6-trifluoromethylbenzoic acid, 6-tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 390.218192856 u
Formula C21H30F4O2
InChI InChI=1S/C21H30F4O2/c1-3-5-7-8-10-13-16(12-9-6-4-2)27-20(26)19-17(21(23,24)25)14-11-15-18(19)22/h11,14-16H,3-10,12-13H2,1-2H3
InChIKey ICZGBASKFDHTCL-UHFFFAOYSA-N
Molecular Weight 390.463 g/mol
SMILES C1(=C(C=CC=C1C(F)(F)F)F)C(OC(CCCCC)CCCCCCC)=O