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2,5-di(Trifluoromethyl)benzoic acid, heptadecyl ester

View entire compound with spectra: 1 NMR

2,5-di(Trifluoromethyl)benzoic acid, heptadecyl ester
SpectraBase Compound ID 8FVy2tzqIMU
InChI InChI=1S/C26H38F6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34-24(33)22-20-21(25(27,28)29)17-18-23(22)26(30,31)32/h17-18,20H,2-16,19H2,1H3
InChIKey PPYOIDNXHIXTDW-UHFFFAOYSA-N
Mol Weight 496.6 g/mol
Molecular Formula C26H38F6O2
Exact Mass 496.277599 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3t3XMSTHz3c
Name 2,5-di(Trifluoromethyl)benzoic acid, heptadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 496.277599440 u
Formula C26H38F6O2
InChI InChI=1S/C26H38F6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-34-24(33)22-20-21(25(27,28)29)17-18-23(22)26(30,31)32/h17-18,20H,2-16,19H2,1H3
InChIKey PPYOIDNXHIXTDW-UHFFFAOYSA-N
Molecular Weight 496.578 g/mol
SMILES C(CCCCCCCCCOC(C1=CC(=CC=C1C(F)(F)F)C(F)(F)F)=O)CCCCCCC