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Dimethylmalonic acid, hexadecyl 2,4,6-trichlorophenyl ester

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Dimethylmalonic acid, hexadecyl 2,4,6-trichlorophenyl ester
SpectraBase Compound ID 54j6fqOhHOS
InChI InChI=1S/C27H41Cl3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-25(31)27(2,3)26(32)34-24-22(29)19-21(28)20-23(24)30/h19-20H,4-18H2,1-3H3
InChIKey HRRRBSWPUNKJLD-UHFFFAOYSA-N
Mol Weight 536.0 g/mol
Molecular Formula C27H41Cl3O4
Exact Mass 534.207043 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3w12iWlG2vR
Name Dimethylmalonic acid, hexadecyl 2,4,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 534.207042896 u
Formula C27H41Cl3O4
InChI InChI=1S/C27H41Cl3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-25(31)27(2,3)26(32)34-24-22(29)19-21(28)20-23(24)30/h19-20H,4-18H2,1-3H3
InChIKey HRRRBSWPUNKJLD-UHFFFAOYSA-N
Molecular Weight 535.980 g/mol
SMILES C1=C(C=C(C(=C1Cl)OC(C(C(OCCCCCCCCCCCCCCCC)=O)(C)C)=O)Cl)Cl