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5-Fluoro-3-trifluoromethylbenzoic acid, heptadecyl ester

View entire compound with spectra: 1 NMR

5-Fluoro-3-trifluoromethylbenzoic acid, heptadecyl ester
SpectraBase Compound ID L6UqiDmFbzb
InChI InChI=1S/C25H38F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31-24(30)21-18-22(25(27,28)29)20-23(26)19-21/h18-20H,2-17H2,1H3
InChIKey KIWVQHDIFASRDV-UHFFFAOYSA-N
Mol Weight 446.6 g/mol
Molecular Formula C25H38F4O2
Exact Mass 446.280793 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7tCoBsJhjrh
Name 5-Fluoro-3-trifluoromethylbenzoic acid, heptadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.280793114 u
Formula C25H38F4O2
InChI InChI=1S/C25H38F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31-24(30)21-18-22(25(27,28)29)20-23(26)19-21/h18-20H,2-17H2,1H3
InChIKey KIWVQHDIFASRDV-UHFFFAOYSA-N
Molecular Weight 446.571 g/mol
SMILES C(CCCCCCCCCOC(C1=CC(=CC(=C1)F)C(F)(F)F)=O)CCCCCCC