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Diethylmalonic acid, pentyl 2,4,5-trichlorophenyl ester

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Diethylmalonic acid, pentyl 2,4,5-trichlorophenyl ester
SpectraBase Compound ID EGe4DwS0Q2h
InChI InChI=1S/C18H23Cl3O4/c1-4-7-8-9-24-16(22)18(5-2,6-3)17(23)25-15-11-13(20)12(19)10-14(15)21/h10-11H,4-9H2,1-3H3
InChIKey WJCXCBXFLJMBAQ-UHFFFAOYSA-N
Mol Weight 409.74 g/mol
Molecular Formula C18H23Cl3O4
Exact Mass 408.066192 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KrMNSAmfsqN
Name Diethylmalonic acid, pentyl 2,4,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 408.066192317 u
Formula C18H23Cl3O4
InChI InChI=1S/C18H23Cl3O4/c1-4-7-8-9-24-16(22)18(5-2,6-3)17(23)25-15-11-13(20)12(19)10-14(15)21/h10-11H,4-9H2,1-3H3
InChIKey WJCXCBXFLJMBAQ-UHFFFAOYSA-N
Molecular Weight 409.737 g/mol
SMILES CCC(C(OCCCCC)=O)(C(OC1=C(C=C(C(=C1)Cl)Cl)Cl)=O)CC