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Diethylmalonic acid, 4-chloro-2-methylphenyl dodecyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 4-chloro-2-methylphenyl dodecyl ester
SpectraBase Compound ID 5mAsYZUKnZY
InChI InChI=1S/C26H41ClO4/c1-5-8-9-10-11-12-13-14-15-16-19-30-24(28)26(6-2,7-3)25(29)31-23-18-17-22(27)20-21(23)4/h17-18,20H,5-16,19H2,1-4H3
InChIKey JOTXNXXMRNQLLA-UHFFFAOYSA-N
Mol Weight 453.1 g/mol
Molecular Formula C26H41ClO4
Exact Mass 452.269337 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GkNGk0hCgeR
Name Diethylmalonic acid, 4-chloro-2-methylphenyl dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 452.269337496 u
Formula C26H41ClO4
InChI InChI=1S/C26H41ClO4/c1-5-8-9-10-11-12-13-14-15-16-19-30-24(28)26(6-2,7-3)25(29)31-23-18-17-22(27)20-21(23)4/h17-18,20H,5-16,19H2,1-4H3
InChIKey JOTXNXXMRNQLLA-UHFFFAOYSA-N
Molecular Weight 453.063 g/mol
SMILES CCC(C(OCCCCCCCCCCCC)=O)(C(OC1=C(C=C(C=C1)Cl)C)=O)CC