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Dimethylmalonic acid, 4-chlorophenyl undecyl ester

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Dimethylmalonic acid, 4-chlorophenyl undecyl ester
SpectraBase Compound ID 7TN3F7X1cVY
InChI InChI=1S/C22H33ClO4/c1-4-5-6-7-8-9-10-11-12-17-26-20(24)22(2,3)21(25)27-19-15-13-18(23)14-16-19/h13-16H,4-12,17H2,1-3H3
InChIKey KLTOJAXRXCYBJN-UHFFFAOYSA-N
Mol Weight 397.0 g/mol
Molecular Formula C22H33ClO4
Exact Mass 396.206737 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID B06EKMp8xS2
Name Dimethylmalonic acid, 4-chlorophenyl undecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 396.206737239 u
Formula C22H33ClO4
InChI InChI=1S/C22H33ClO4/c1-4-5-6-7-8-9-10-11-12-17-26-20(24)22(2,3)21(25)27-19-15-13-18(23)14-16-19/h13-16H,4-12,17H2,1-3H3
InChIKey KLTOJAXRXCYBJN-UHFFFAOYSA-N
Molecular Weight 396.955 g/mol
SMILES C1=C(C=CC(=C1)OC(=O)C(C)(C)C(OCCCCCCCCCCC)=O)Cl