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Sebacic acid, octyl 2,3,5-trichlorophenyl ester

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Sebacic acid, octyl 2,3,5-trichlorophenyl ester
SpectraBase Compound ID 7aytWrdQ33c
InChI InChI=1S/C24H35Cl3O4/c1-2-3-4-5-10-13-16-30-22(28)14-11-8-6-7-9-12-15-23(29)31-21-18-19(25)17-20(26)24(21)27/h17-18H,2-16H2,1H3
InChIKey WZWKGHXXOBYEII-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 G9r34w7nklM
Name Sebacic acid, octyl 2,3,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 492.160092703 u
Formula C24H35Cl3O4
InChI InChI=1S/C24H35Cl3O4/c1-2-3-4-5-10-13-16-30-22(28)14-11-8-6-7-9-12-15-23(29)31-21-18-19(25)17-20(26)24(21)27/h17-18H,2-16H2,1H3
InChIKey WZWKGHXXOBYEII-UHFFFAOYSA-N
Molecular Weight 493.899 g/mol
SMILES C(CCCCCC(OC1=C(C(=CC(=C1)Cl)Cl)Cl)=O)CCC(OCCCCCCCC)=O