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

View entire compound with spectra: 1 NMR

Phthalic acid, isohexyl 2,4,5-trichlorophenyl ester
SpectraBase Compound ID 3eRD9UEnEuF
InChI InChI=1S/C20H19Cl3O4/c1-12(2)6-5-9-26-19(24)13-7-3-4-8-14(13)20(25)27-18-11-16(22)15(21)10-17(18)23/h3-4,7-8,10-12H,5-6,9H2,1-2H3
InChIKey XBQNHUNSNADRDY-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 IV0sbz7mYWg
Name Phthalic 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)6-5-9-26-19(24)13-7-3-4-8-14(13)20(25)27-18-11-16(22)15(21)10-17(18)23/h3-4,7-8,10-12H,5-6,9H2,1-2H3
InChIKey XBQNHUNSNADRDY-UHFFFAOYSA-N
Molecular Weight 429.727 g/mol
SMILES C1(=CC=CC=C1C(OCCCC(C)C)=O)C(OC1=C(C=C(C(=C1)Cl)Cl)Cl)=O