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Diethylmalonic acid, hexyl 2,3,6-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, hexyl 2,3,6-trichlorophenyl ester
SpectraBase Compound ID 8gDikPj4H0J
InChI InChI=1S/C19H25Cl3O4/c1-4-7-8-9-12-25-17(23)19(5-2,6-3)18(24)26-16-14(21)11-10-13(20)15(16)22/h10-11H,4-9,12H2,1-3H3
InChIKey ZCLWVFORJMFZQV-UHFFFAOYSA-N
Mol Weight 423.76 g/mol
Molecular Formula C19H25Cl3O4
Exact Mass 422.081842 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2HXHiXfREpJ
Name Diethylmalonic acid, hexyl 2,3,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 422.081842381 u
Formula C19H25Cl3O4
InChI InChI=1S/C19H25Cl3O4/c1-4-7-8-9-12-25-17(23)19(5-2,6-3)18(24)26-16-14(21)11-10-13(20)15(16)22/h10-11H,4-9,12H2,1-3H3
InChIKey ZCLWVFORJMFZQV-UHFFFAOYSA-N
Molecular Weight 423.764 g/mol
SMILES CCC(C(OCCCCCC)=O)(C(OC1=C(C(=CC=C1Cl)Cl)Cl)=O)CC