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

View entire compound with spectra: 1 NMR

2,5-di(Trifluoromethyl)benzoic acid, nonadecyl ester
SpectraBase Compound ID 6F4sLOMllR8
InChI InChI=1S/C28H42F6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-26(35)24-22-23(27(29,30)31)19-20-25(24)28(32,33)34/h19-20,22H,2-18,21H2,1H3
InChIKey IKPCTGOLZBVXMQ-UHFFFAOYSA-N
Mol Weight 524.6 g/mol
Molecular Formula C28H42F6O2
Exact Mass 524.3089 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2hijNOWpkdY
Name 2,5-di(Trifluoromethyl)benzoic acid, nonadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 524.308899568 u
Formula C28H42F6O2
InChI InChI=1S/C28H42F6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-26(35)24-22-23(27(29,30)31)19-20-25(24)28(32,33)34/h19-20,22H,2-18,21H2,1H3
InChIKey IKPCTGOLZBVXMQ-UHFFFAOYSA-N
Molecular Weight 524.632 g/mol
SMILES C(CCCCCCCCCOC(C1=CC(=CC=C1C(F)(F)F)C(F)(F)F)=O)CCCCCCCCC