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Diethylmalonic acid, 2,6-dichlorophenyl octyl ester

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Diethylmalonic acid, 2,6-dichlorophenyl octyl ester
SpectraBase Compound ID 6WrxBYgRDks
InChI InChI=1S/C21H30Cl2O4/c1-4-7-8-9-10-11-15-26-19(24)21(5-2,6-3)20(25)27-18-16(22)13-12-14-17(18)23/h12-14H,4-11,15H2,1-3H3
InChIKey DHQRJSBBKRPJMX-UHFFFAOYSA-N
Mol Weight 417.37 g/mol
Molecular Formula C21H30Cl2O4
Exact Mass 416.152115 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BvDq9mY70kF
Name Diethylmalonic acid, 2,6-dichlorophenyl octyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 416.152114842 u
Formula C21H30Cl2O4
InChI InChI=1S/C21H30Cl2O4/c1-4-7-8-9-10-11-15-26-19(24)21(5-2,6-3)20(25)27-18-16(22)13-12-14-17(18)23/h12-14H,4-11,15H2,1-3H3
InChIKey DHQRJSBBKRPJMX-UHFFFAOYSA-N
Molecular Weight 417.373 g/mol
SMILES CCC(C(OCCCCCCCC)=O)(C(OC1=C(C=CC=C1Cl)Cl)=O)CC