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Diethylmalonic acid, octyl 2,3,5-trichlorophenyl ester

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Diethylmalonic acid, octyl 2,3,5-trichlorophenyl ester
SpectraBase Compound ID DfD4GcocmkU
InChI InChI=1S/C21H29Cl3O4/c1-4-7-8-9-10-11-12-27-19(25)21(5-2,6-3)20(26)28-17-14-15(22)13-16(23)18(17)24/h13-14H,4-12H2,1-3H3
InChIKey CRACSYLLJSKESK-UHFFFAOYSA-N
Mol Weight 451.82 g/mol
Molecular Formula C21H29Cl3O4
Exact Mass 450.113143 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID eJMfeSUcbw
Name Diethylmalonic acid, octyl 2,3,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 450.113142510 u
Formula C21H29Cl3O4
InChI InChI=1S/C21H29Cl3O4/c1-4-7-8-9-10-11-12-27-19(25)21(5-2,6-3)20(26)28-17-14-15(22)13-16(23)18(17)24/h13-14H,4-12H2,1-3H3
InChIKey CRACSYLLJSKESK-UHFFFAOYSA-N
Molecular Weight 451.818 g/mol
SMILES CCC(C(OCCCCCCCC)=O)(C(OC1=C(C(=CC(=C1)Cl)Cl)Cl)=O)CC