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Diethylmalonic acid, 2-chloro-4-methoxyphenyl heptyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 2-chloro-4-methoxyphenyl heptyl ester
SpectraBase Compound ID 2rP1ExPvqvM
InChI InChI=1S/C21H31ClO5/c1-5-8-9-10-11-14-26-19(23)21(6-2,7-3)20(24)27-18-13-12-16(25-4)15-17(18)22/h12-13,15H,5-11,14H2,1-4H3
InChIKey RDFNUZQQEIYKIK-UHFFFAOYSA-N
Mol Weight 398.93 g/mol
Molecular Formula C21H31ClO5
Exact Mass 398.186002 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2rtSVNLkAHJ
Name Diethylmalonic acid, 2-chloro-4-methoxyphenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 398.186001793 u
Formula C21H31ClO5
InChI InChI=1S/C21H31ClO5/c1-5-8-9-10-11-14-26-19(23)21(6-2,7-3)20(24)27-18-13-12-16(25-4)15-17(18)22/h12-13,15H,5-11,14H2,1-4H3
InChIKey RDFNUZQQEIYKIK-UHFFFAOYSA-N
Molecular Weight 398.927 g/mol
SMILES C(C(C(OCCCCCCC)=O)(CC)CC)(OC1=CC=C(OC)C=C1Cl)=O