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

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Dimethylmalonic acid, decyl 2,3,5-trichlorophenyl ester
SpectraBase Compound ID 3ZdwdQYTKb2
InChI InChI=1S/C21H29Cl3O4/c1-4-5-6-7-8-9-10-11-12-27-19(25)21(2,3)20(26)28-17-14-15(22)13-16(23)18(17)24/h13-14H,4-12H2,1-3H3
InChIKey BPYNSAWLBYJABD-UHFFFAOYSA-N
Mol Weight 451.82 g/mol
Molecular Formula C21H29Cl3O4
Exact Mass 450.113143 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C43b39xUSwS
Name Dimethylmalonic acid, decyl 2,3,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 450.113142510 u
Formula C21H29Cl3O4
InChI InChI=1S/C21H29Cl3O4/c1-4-5-6-7-8-9-10-11-12-27-19(25)21(2,3)20(26)28-17-14-15(22)13-16(23)18(17)24/h13-14H,4-12H2,1-3H3
InChIKey BPYNSAWLBYJABD-UHFFFAOYSA-N
Molecular Weight 451.818 g/mol
SMILES CCCCCCCCCCOC(C(C(OC1=CC(=CC(=C1Cl)Cl)Cl)=O)(C)C)=O