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

View entire compound with spectra: 1 NMR

Sebacic acid, octyl 2,3,6-trichlorophenyl ester
SpectraBase Compound ID OkYBZe3QYB
InChI InChI=1S/C24H35Cl3O4/c1-2-3-4-5-10-13-18-30-21(28)14-11-8-6-7-9-12-15-22(29)31-24-20(26)17-16-19(25)23(24)27/h16-17H,2-15,18H2,1H3
InChIKey FVUNFVRUFYZMKN-UHFFFAOYSA-N
Mol Weight 493.9 g/mol
Molecular Formula C24H35Cl3O4
Exact Mass 492.160093 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JOQFtA2FZ2I
Name Sebacic acid, octyl 2,3,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 492.160092703 u
Formula C24H35Cl3O4
InChI InChI=1S/C24H35Cl3O4/c1-2-3-4-5-10-13-18-30-21(28)14-11-8-6-7-9-12-15-22(29)31-24-20(26)17-16-19(25)23(24)27/h16-17H,2-15,18H2,1H3
InChIKey FVUNFVRUFYZMKN-UHFFFAOYSA-N
Molecular Weight 493.899 g/mol
SMILES C(CCCCCC(OC1=C(C(=CC=C1Cl)Cl)Cl)=O)CCC(OCCCCCCCC)=O