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

View entire compound with spectra: 1 NMR

1,2-Cyclohexanedicarboxylic acid, octyl 2,4,6-trichlorophenyl ester
SpectraBase Compound ID EhNLLPfshIo
InChI InChI=1S/C22H29Cl3O4/c1-2-3-4-5-6-9-12-28-21(26)16-10-7-8-11-17(16)22(27)29-20-18(24)13-15(23)14-19(20)25/h13-14,16-17H,2-12H2,1H3
InChIKey ODBKFGMQBCKILK-UHFFFAOYSA-N
Mol Weight 463.83 g/mol
Molecular Formula C22H29Cl3O4
Exact Mass 462.113143 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CfWkVY1izH
Name 1,2-Cyclohexanedicarboxylic acid, octyl 2,4,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 462.113142510 u
Formula C22H29Cl3O4
InChI InChI=1S/C22H29Cl3O4/c1-2-3-4-5-6-9-12-28-21(26)16-10-7-8-11-17(16)22(27)29-20-18(24)13-15(23)14-19(20)25/h13-14,16-17H,2-12H2,1H3
InChIKey ODBKFGMQBCKILK-UHFFFAOYSA-N
Molecular Weight 463.829 g/mol
SMILES CCCCCCCCOC(C1C(C(=O)OC2=C(C=C(C=C2Cl)Cl)Cl)CCCC1)=O