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Sebacic acid, heptyl 4-trifluoromethoxybenzyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, heptyl 4-trifluoromethoxybenzyl ester
SpectraBase Compound ID 1SZSTdyAvUE
InChI InChI=1S/C25H37F3O5/c1-2-3-4-9-12-19-31-23(29)13-10-7-5-6-8-11-14-24(30)32-20-21-15-17-22(18-16-21)33-25(26,27)28/h15-18H,2-14,19-20H2,1H3
InChIKey MWSCVUAQDGGSTM-UHFFFAOYSA-N
Mol Weight 474.6 g/mol
Molecular Formula C25H37F3O5
Exact Mass 474.259309 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7BoX0X4rf6y
Name Sebacic acid, heptyl 4-trifluoromethoxybenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 474.259308775 u
Formula C25H37F3O5
InChI InChI=1S/C25H37F3O5/c1-2-3-4-9-12-19-31-23(29)13-10-7-5-6-8-11-14-24(30)32-20-21-15-17-22(18-16-21)33-25(26,27)28/h15-18H,2-14,19-20H2,1H3
InChIKey MWSCVUAQDGGSTM-UHFFFAOYSA-N
Molecular Weight 474.561 g/mol
SMILES C(CCCCCCCC(OCC1=CC=C(C=C1)OC(F)(F)F)=O)C(OCCCCCCC)=O