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Diethylmalonic acid, 2,3,5-trichlorophenyl undecyl ester

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Diethylmalonic acid, 2,3,5-trichlorophenyl undecyl ester
SpectraBase Compound ID GR9iPl7J6xA
InChI InChI=1S/C24H35Cl3O4/c1-4-7-8-9-10-11-12-13-14-15-30-22(28)24(5-2,6-3)23(29)31-20-17-18(25)16-19(26)21(20)27/h16-17H,4-15H2,1-3H3
InChIKey BSVCONJEXKTHTP-UHFFFAOYSA-N
Mol Weight 493.9 g/mol
Molecular Formula C24H35Cl3O4
Exact Mass 492.160093 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Es5IjmFpBON
Name Diethylmalonic acid, 2,3,5-trichlorophenyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 492.160092703 u
Formula C24H35Cl3O4
InChI InChI=1S/C24H35Cl3O4/c1-4-7-8-9-10-11-12-13-14-15-30-22(28)24(5-2,6-3)23(29)31-20-17-18(25)16-19(26)21(20)27/h16-17H,4-15H2,1-3H3
InChIKey BSVCONJEXKTHTP-UHFFFAOYSA-N
Molecular Weight 493.899 g/mol
SMILES CCC(C(OCCCCCCCCCCC)=O)(C(OC1=C(C(=CC(=C1)Cl)Cl)Cl)=O)CC