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

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Sebacic acid, 1-phenyl-2,2,2-trifluoromethylethyl tridecyl ester
SpectraBase Compound ID QgroLuPcND
InChI InChI=1S/C31H49F3O4/c1-2-3-4-5-6-7-8-9-12-15-21-26-37-28(35)24-19-13-10-11-14-20-25-29(36)38-30(31(32,33)34)27-22-17-16-18-23-27/h16-18,22-23,30H,2-15,19-21,24-26H2,1H3
InChIKey KZSORXBBJNIABT-UHFFFAOYSA-N
Mol Weight 542.7 g/mol
Molecular Formula C31H49F3O4
Exact Mass 542.358295 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Iws3TAqWd6g
Name Sebacic acid, 1-phenyl-2,2,2-trifluoromethylethyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 542.358294543 u
Formula C31H49F3O4
InChI InChI=1S/C31H49F3O4/c1-2-3-4-5-6-7-8-9-12-15-21-26-37-28(35)24-19-13-10-11-14-20-25-29(36)38-30(31(32,33)34)27-22-17-16-18-23-27/h16-18,22-23,30H,2-15,19-21,24-26H2,1H3
InChIKey KZSORXBBJNIABT-UHFFFAOYSA-N
Molecular Weight 542.724 g/mol
SMILES C(CCCCCCCC(OC(C1=CC=CC=C1)C(F)(F)F)=O)C(OCCCCCCCCCCCCC)=O