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Sebacic acid, octyl 1-phenyl-2,2,2-trifluoromethylethyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, octyl 1-phenyl-2,2,2-trifluoromethylethyl ester
SpectraBase Compound ID 4r8PdpJfeFC
InChI InChI=1S/C26H39F3O4/c1-2-3-4-5-10-16-21-32-23(30)19-14-8-6-7-9-15-20-24(31)33-25(26(27,28)29)22-17-12-11-13-18-22/h11-13,17-18,25H,2-10,14-16,19-21H2,1H3
InChIKey XRNQLQOVXYAXLB-UHFFFAOYSA-N
Mol Weight 472.6 g/mol
Molecular Formula C26H39F3O4
Exact Mass 472.280044 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ml4uuy1up8
Name Sebacic acid, octyl 1-phenyl-2,2,2-trifluoromethylethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 472.280044221 u
Formula C26H39F3O4
InChI InChI=1S/C26H39F3O4/c1-2-3-4-5-10-16-21-32-23(30)19-14-8-6-7-9-15-20-24(31)33-25(26(27,28)29)22-17-12-11-13-18-22/h11-13,17-18,25H,2-10,14-16,19-21H2,1H3
InChIKey XRNQLQOVXYAXLB-UHFFFAOYSA-N
Molecular Weight 472.589 g/mol
SMILES C(CCCCCCCC(OC(C1=CC=CC=C1)C(F)(F)F)=O)C(OCCCCCCCC)=O