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Diethylmalonic acid, heptyl 2,3,6-trichlorophenyl ester

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Diethylmalonic acid, heptyl 2,3,6-trichlorophenyl ester
SpectraBase Compound ID 6fbXBqNu7u3
InChI InChI=1S/C20H27Cl3O4/c1-4-7-8-9-10-13-26-18(24)20(5-2,6-3)19(25)27-17-15(22)12-11-14(21)16(17)23/h11-12H,4-10,13H2,1-3H3
InChIKey MYJTWDRNHASKLF-UHFFFAOYSA-N
Mol Weight 437.79 g/mol
Molecular Formula C20H27Cl3O4
Exact Mass 436.097492 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DwSvZJpTRrr
Name Diethylmalonic acid, heptyl 2,3,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 436.097492445 u
Formula C20H27Cl3O4
InChI InChI=1S/C20H27Cl3O4/c1-4-7-8-9-10-13-26-18(24)20(5-2,6-3)19(25)27-17-15(22)12-11-14(21)16(17)23/h11-12H,4-10,13H2,1-3H3
InChIKey MYJTWDRNHASKLF-UHFFFAOYSA-N
Molecular Weight 437.791 g/mol
SMILES CCC(C(OCCCCCCC)=O)(C(OC1=C(C(=CC=C1Cl)Cl)Cl)=O)CC