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Diethylmalonic acid, dodecyl 2,4,5-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, dodecyl 2,4,5-trichlorophenyl ester
SpectraBase Compound ID E8q3nMClyzM
InChI InChI=1S/C25H37Cl3O4/c1-4-7-8-9-10-11-12-13-14-15-16-31-23(29)25(5-2,6-3)24(30)32-22-18-20(27)19(26)17-21(22)28/h17-18H,4-16H2,1-3H3
InChIKey ZYNLKTVPCORZII-UHFFFAOYSA-N
Mol Weight 507.9 g/mol
Molecular Formula C25H37Cl3O4
Exact Mass 506.175743 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CmrDWZjOH1M
Name Diethylmalonic acid, dodecyl 2,4,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 506.175742767 u
Formula C25H37Cl3O4
InChI InChI=1S/C25H37Cl3O4/c1-4-7-8-9-10-11-12-13-14-15-16-31-23(29)25(5-2,6-3)24(30)32-22-18-20(27)19(26)17-21(22)28/h17-18H,4-16H2,1-3H3
InChIKey ZYNLKTVPCORZII-UHFFFAOYSA-N
Molecular Weight 507.926 g/mol
SMILES CCC(C(OCCCCCCCCCCCC)=O)(C(OC1=C(C=C(C(=C1)Cl)Cl)Cl)=O)CC