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5-Fluoro-2-trifluoromethylbenzoic acid, heptadecyl ester

View entire compound with spectra: 1 NMR

5-Fluoro-2-trifluoromethylbenzoic acid, heptadecyl ester
SpectraBase Compound ID K27uB74YwTa
InChI InChI=1S/C25H38F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-31-24(30)22-20-21(26)17-18-23(22)25(27,28)29/h17-18,20H,2-16,19H2,1H3
InChIKey MRBKCOPQGSLDCS-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 9dcTDUxxPJn
Name 5-Fluoro-2-trifluoromethylbenzoic acid, heptadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
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)22-20-21(26)17-18-23(22)25(27,28)29/h17-18,20H,2-16,19H2,1H3
InChIKey MRBKCOPQGSLDCS-UHFFFAOYSA-N
Molecular Weight 446.571 g/mol
SMILES C(CCCCCCCCCOC(C1=C(C=CC(=C1)F)C(F)(F)F)=O)CCCCCCC