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Phthalic acid, hexyl 2,3,5-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, hexyl 2,3,5-trichlorophenyl ester
SpectraBase Compound ID 7OXAOhXRkIZ
InChI InChI=1S/C20H19Cl3O4/c1-2-3-4-7-10-26-19(24)14-8-5-6-9-15(14)20(25)27-17-12-13(21)11-16(22)18(17)23/h5-6,8-9,11-12H,2-4,7,10H2,1H3
InChIKey DPJCVMGYJQGURK-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 8CzqMDjL00n
Name Phthalic acid, hexyl 2,3,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 428.034892188 u
Formula C20H19Cl3O4
InChI InChI=1S/C20H19Cl3O4/c1-2-3-4-7-10-26-19(24)14-8-5-6-9-15(14)20(25)27-17-12-13(21)11-16(22)18(17)23/h5-6,8-9,11-12H,2-4,7,10H2,1H3
InChIKey DPJCVMGYJQGURK-UHFFFAOYSA-N
Molecular Weight 429.727 g/mol
SMILES C1(=CC=CC=C1C(OCCCCCC)=O)C(OC1=C(C(=CC(=C1)Cl)Cl)Cl)=O