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Dimethylmalonic acid, 2,3,5-trichlorophenyl undecyl ester

View entire compound with spectra: 1 NMR

Dimethylmalonic acid, 2,3,5-trichlorophenyl undecyl ester
SpectraBase Compound ID wvYIrZ5cru
InChI InChI=1S/C22H31Cl3O4/c1-4-5-6-7-8-9-10-11-12-13-28-20(26)22(2,3)21(27)29-18-15-16(23)14-17(24)19(18)25/h14-15H,4-13H2,1-3H3
InChIKey YUGPHPBMDNFPSW-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 Yq0vAtp0m0
Name Dimethylmalonic acid, 2,3,5-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)29-18-15-16(23)14-17(24)19(18)25/h14-15H,4-13H2,1-3H3
InChIKey YUGPHPBMDNFPSW-UHFFFAOYSA-N
Molecular Weight 465.845 g/mol
SMILES CCCCCCCCCCCOC(C(C(OC1=CC(=CC(=C1Cl)Cl)Cl)=O)(C)C)=O