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Isophthalic acid, isohexyl 2,4,5-trichlorophenyl ester

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Isophthalic acid, isohexyl 2,4,5-trichlorophenyl ester
SpectraBase Compound ID 9KaBMBGICoo
InChI InChI=1S/C20H19Cl3O4/c1-12(2)5-4-8-26-19(24)13-6-3-7-14(9-13)20(25)27-18-11-16(22)15(21)10-17(18)23/h3,6-7,9-12H,4-5,8H2,1-2H3
InChIKey PGYYHQREOVXUTR-UHFFFAOYSA-N
Mol Weight 429.73 g/mol
Molecular Formula C20H19Cl3O4
Exact Mass 428.034892 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 89jNdBnPRrn
Name Isophthalic acid, isohexyl 2,4,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 428.034892188 u
Formula C20H19Cl3O4
InChI InChI=1S/C20H19Cl3O4/c1-12(2)5-4-8-26-19(24)13-6-3-7-14(9-13)20(25)27-18-11-16(22)15(21)10-17(18)23/h3,6-7,9-12H,4-5,8H2,1-2H3
InChIKey PGYYHQREOVXUTR-UHFFFAOYSA-N
Molecular Weight 429.727 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCC(C)C)C(OC1=C(C=C(C(=C1)Cl)Cl)Cl)=O