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4-Fluoro-2-trifluoromethylbenzoic acid, heptadecyl ester

View entire compound with spectra: 1 NMR

4-Fluoro-2-trifluoromethylbenzoic acid, heptadecyl ester
SpectraBase Compound ID 1dfgDDpkGFI
InChI InChI=1S/C25H38F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-31-24(30)22-18-17-21(26)20-23(22)25(27,28)29/h17-18,20H,2-16,19H2,1H3
InChIKey UQBQFEVHYFCMKN-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 CorQpEtTWe5
Name 4-Fluoro-2-trifluoromethylbenzoic acid, heptadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.280793114 u
Formula C25H38F4O2
InChI InChI=1S/C25H38F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-31-24(30)22-18-17-21(26)20-23(22)25(27,28)29/h17-18,20H,2-16,19H2,1H3
InChIKey UQBQFEVHYFCMKN-UHFFFAOYSA-N
Molecular Weight 446.571 g/mol
SMILES C(CCCCCCCCCOC(C1=C(C=C(C=C1)F)C(F)(F)F)=O)CCCCCCC