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Diethylmalonic acid, nonyl 2,4,6-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, nonyl 2,4,6-trichlorophenyl ester
SpectraBase Compound ID 6NpPT3nM9Im
InChI InChI=1S/C22H31Cl3O4/c1-4-7-8-9-10-11-12-13-28-20(26)22(5-2,6-3)21(27)29-19-17(24)14-16(23)15-18(19)25/h14-15H,4-13H2,1-3H3
InChIKey LVEXJMCTJYWMNI-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 8eaBTBP5RuZ
Name Diethylmalonic acid, nonyl 2,4,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 464.128792574 u
Formula C22H31Cl3O4
InChI InChI=1S/C22H31Cl3O4/c1-4-7-8-9-10-11-12-13-28-20(26)22(5-2,6-3)21(27)29-19-17(24)14-16(23)15-18(19)25/h14-15H,4-13H2,1-3H3
InChIKey LVEXJMCTJYWMNI-UHFFFAOYSA-N
Molecular Weight 465.845 g/mol
SMILES CCC(C(OCCCCCCCCC)=O)(C(OC1=C(C=C(C=C1Cl)Cl)Cl)=O)CC