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Dimethylmalonic acid, dodecyl pentachlorophenyl ester

View entire compound with spectra: 1 NMR

Dimethylmalonic acid, dodecyl pentachlorophenyl ester
SpectraBase Compound ID BH1lsBznT66
InChI InChI=1S/C23H31Cl5O4/c1-4-5-6-7-8-9-10-11-12-13-14-31-21(29)23(2,3)22(30)32-20-18(27)16(25)15(24)17(26)19(20)28/h4-14H2,1-3H3
InChIKey OIXATLVZKLVBLC-UHFFFAOYSA-N
Mol Weight 548.8 g/mol
Molecular Formula C23H31Cl5O4
Exact Mass 546.066498 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9lEDUT66jE9
Name Dimethylmalonic acid, dodecyl pentachlorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 546.066497974 u
Formula C23H31Cl5O4
InChI InChI=1S/C23H31Cl5O4/c1-4-5-6-7-8-9-10-11-12-13-14-31-21(29)23(2,3)22(30)32-20-18(27)16(25)15(24)17(26)19(20)28/h4-14H2,1-3H3
InChIKey OIXATLVZKLVBLC-UHFFFAOYSA-N
Molecular Weight 548.762 g/mol
SMILES CCCCCCCCCCCCOC(C(C(OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)=O)(C)C)=O