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

View entire compound with spectra: 1 NMR

2,5-di(Trifluoromethyl)benzoic acid, eicosyl ester
SpectraBase Compound ID 6DDALg6lxdQ
InChI InChI=1S/C29H44F6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-27(36)25-23-24(28(30,31)32)20-21-26(25)29(33,34)35/h20-21,23H,2-19,22H2,1H3
InChIKey SYQGQADEAWYMHS-UHFFFAOYSA-N
Mol Weight 538.7 g/mol
Molecular Formula C29H44F6O2
Exact Mass 538.32455 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BdkLVH5m9yv
Name 2,5-di(Trifluoromethyl)benzoic acid, eicosyl ester
Comments Computed using HOSE algorithm
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Exact Mass 538.324549633 u
Formula C29H44F6O2
InChI InChI=1S/C29H44F6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-27(36)25-23-24(28(30,31)32)20-21-26(25)29(33,34)35/h20-21,23H,2-19,22H2,1H3
InChIKey SYQGQADEAWYMHS-UHFFFAOYSA-N
Molecular Weight 538.659 g/mol
SMILES C(CCCCCCCCCOC(C1=CC(=CC=C1C(F)(F)F)C(F)(F)F)=O)CCCCCCCCCC