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

View entire compound with spectra: 1 NMR

Diethylmalonic acid, 4-chloro-2-methylphenyl heptyl ester
SpectraBase Compound ID 8fKeHiKJZIK
InChI InChI=1S/C21H31ClO4/c1-5-8-9-10-11-14-25-19(23)21(6-2,7-3)20(24)26-18-13-12-17(22)15-16(18)4/h12-13,15H,5-11,14H2,1-4H3
InChIKey ISNHCDNQLSTHHS-UHFFFAOYSA-N
Mol Weight 382.93 g/mol
Molecular Formula C21H31ClO4
Exact Mass 382.191087 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C9c9wgzyt7U
Name Diethylmalonic acid, 4-chloro-2-methylphenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 382.191087174 u
Formula C21H31ClO4
InChI InChI=1S/C21H31ClO4/c1-5-8-9-10-11-14-25-19(23)21(6-2,7-3)20(24)26-18-13-12-17(22)15-16(18)4/h12-13,15H,5-11,14H2,1-4H3
InChIKey ISNHCDNQLSTHHS-UHFFFAOYSA-N
Molecular Weight 382.928 g/mol
SMILES CCC(C(OCCCCCCC)=O)(C(OC1=C(C=C(C=C1)Cl)C)=O)CC