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Sebacic acid, nonyl 2,3,6-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, nonyl 2,3,6-trichlorophenyl ester
SpectraBase Compound ID 2QwstrYRrYo
InChI InChI=1S/C25H37Cl3O4/c1-2-3-4-5-8-11-14-19-31-22(29)15-12-9-6-7-10-13-16-23(30)32-25-21(27)18-17-20(26)24(25)28/h17-18H,2-16,19H2,1H3
InChIKey BDESVEIOWYBVDT-UHFFFAOYSA-N
Mol Weight 507.9 g/mol
Molecular Formula C25H37Cl3O4
Exact Mass 506.175743 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HmQh0LQ1ihm
Name Sebacic acid, nonyl 2,3,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 506.175742767 u
Formula C25H37Cl3O4
InChI InChI=1S/C25H37Cl3O4/c1-2-3-4-5-8-11-14-19-31-22(29)15-12-9-6-7-10-13-16-23(30)32-25-21(27)18-17-20(26)24(25)28/h17-18H,2-16,19H2,1H3
InChIKey BDESVEIOWYBVDT-UHFFFAOYSA-N
Molecular Weight 507.926 g/mol
SMILES C(CCCCCC(OC1=C(C(=CC=C1Cl)Cl)Cl)=O)CCC(OCCCCCCCCC)=O