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Dimethylmalonic acid, 2,4,6-trichlorophenyl undecyl ester
SpectraBase Compound ID JjbyyR5UBSp
InChI InChI=1S/C22H31Cl3O4/c1-4-5-6-7-8-9-10-11-12-13-28-20(26)22(2,3)21(27)29-19-17(24)14-16(23)15-18(19)25/h14-15H,4-13H2,1-3H3
InChIKey ONTSBJQTDQFUMM-UHFFFAOYSA-N
Mol Weight 465.85 g/mol
Molecular Formula C22H31Cl3O4
Exact Mass 464.128793 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KCA32SQFPd7
Name Dimethylmalonic acid, 2,4,6-trichlorophenyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 464.128792574 u
Formula C22H31Cl3O4
InChI InChI=1S/C22H31Cl3O4/c1-4-5-6-7-8-9-10-11-12-13-28-20(26)22(2,3)21(27)29-19-17(24)14-16(23)15-18(19)25/h14-15H,4-13H2,1-3H3
InChIKey ONTSBJQTDQFUMM-UHFFFAOYSA-N
Molecular Weight 465.845 g/mol
SMILES C1=C(C=C(C(=C1Cl)OC(C(C(OCCCCCCCCCCC)=O)(C)C)=O)Cl)Cl