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Dimethylmalonic acid, isohexyl pentachlorophenyl ester

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Dimethylmalonic acid, isohexyl pentachlorophenyl ester
SpectraBase Compound ID 7fwjSHovj72
InChI InChI=1S/C17H19Cl5O4/c1-8(2)6-5-7-25-15(23)17(3,4)16(24)26-14-12(21)10(19)9(18)11(20)13(14)22/h8H,5-7H2,1-4H3
InChIKey IDEFHPCVLDDHPY-UHFFFAOYSA-N
Mol Weight 464.6 g/mol
Molecular Formula C17H19Cl5O4
Exact Mass 461.972598 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GWWT4lNuo7A
Name Dimethylmalonic acid, isohexyl pentachlorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 461.972597588 u
Formula C17H19Cl5O4
InChI InChI=1S/C17H19Cl5O4/c1-8(2)6-5-7-25-15(23)17(3,4)16(24)26-14-12(21)10(19)9(18)11(20)13(14)22/h8H,5-7H2,1-4H3
InChIKey IDEFHPCVLDDHPY-UHFFFAOYSA-N
Molecular Weight 464.600 g/mol
SMILES CC(C)CCCOC(=O)C(C(OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)=O)(C)C