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Diethylmalonic acid, 2-chloro-5-methylphenyl hexyl ester

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Diethylmalonic acid, 2-chloro-5-methylphenyl hexyl ester
SpectraBase Compound ID 7AUYVoRW2gz
InChI InChI=1S/C20H29ClO4/c1-5-8-9-10-13-24-18(22)20(6-2,7-3)19(23)25-17-14-15(4)11-12-16(17)21/h11-12,14H,5-10,13H2,1-4H3
InChIKey CQVSVHKRAKLENJ-UHFFFAOYSA-N
Mol Weight 368.9 g/mol
Molecular Formula C20H29ClO4
Exact Mass 368.175437 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CkzNGDFRngW
Name Diethylmalonic acid, 2-chloro-5-methylphenyl hexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 368.175437110 u
Formula C20H29ClO4
InChI InChI=1S/C20H29ClO4/c1-5-8-9-10-13-24-18(22)20(6-2,7-3)19(23)25-17-14-15(4)11-12-16(17)21/h11-12,14H,5-10,13H2,1-4H3
InChIKey CQVSVHKRAKLENJ-UHFFFAOYSA-N
Molecular Weight 368.901 g/mol
SMILES CCC(C(OCCCCCC)=O)(C(OC1=C(C=CC(=C1)C)Cl)=O)CC