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1,2-Cyclohexanedicarboxylic acid, isohexyl 2,4,6-trichlorophenyl ester

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1,2-Cyclohexanedicarboxylic acid, isohexyl 2,4,6-trichlorophenyl ester
SpectraBase Compound ID 9tEHrU4XLEP
InChI InChI=1S/C20H25Cl3O4/c1-12(2)6-5-9-26-19(24)14-7-3-4-8-15(14)20(25)27-18-16(22)10-13(21)11-17(18)23/h10-12,14-15H,3-9H2,1-2H3
InChIKey JODHDCLIOXBAQB-UHFFFAOYSA-N
Mol Weight 435.78 g/mol
Molecular Formula C20H25Cl3O4
Exact Mass 434.081842 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CYOr9fbbpm5
Name 1,2-Cyclohexanedicarboxylic acid, isohexyl 2,4,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 434.081842381 u
Formula C20H25Cl3O4
InChI InChI=1S/C20H25Cl3O4/c1-12(2)6-5-9-26-19(24)14-7-3-4-8-15(14)20(25)27-18-16(22)10-13(21)11-17(18)23/h10-12,14-15H,3-9H2,1-2H3
InChIKey JODHDCLIOXBAQB-UHFFFAOYSA-N
Molecular Weight 435.775 g/mol
SMILES CC(C)CCCOC(C1C(C(=O)OC2=C(C=C(C=C2Cl)Cl)Cl)CCCC1)=O