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Dimethylmalonic acid, isohexyl 2,4,6-trichlorophenyl ester

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Dimethylmalonic acid, isohexyl 2,4,6-trichlorophenyl ester
SpectraBase Compound ID 59mVFZ9AqRJ
InChI InChI=1S/C17H21Cl3O4/c1-10(2)6-5-7-23-15(21)17(3,4)16(22)24-14-12(19)8-11(18)9-13(14)20/h8-10H,5-7H2,1-4H3
InChIKey NESQWCKSIZSKSL-UHFFFAOYSA-N
Mol Weight 395.71 g/mol
Molecular Formula C17H21Cl3O4
Exact Mass 394.050542 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HHla8V72DYK
Name Dimethylmalonic acid, isohexyl 2,4,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 394.050542252 u
Formula C17H21Cl3O4
InChI InChI=1S/C17H21Cl3O4/c1-10(2)6-5-7-23-15(21)17(3,4)16(22)24-14-12(19)8-11(18)9-13(14)20/h8-10H,5-7H2,1-4H3
InChIKey NESQWCKSIZSKSL-UHFFFAOYSA-N
Molecular Weight 395.710 g/mol
SMILES C1=C(C=C(C(=C1Cl)OC(C(C(OCCCC(C)C)=O)(C)C)=O)Cl)Cl