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Phthalic acid, isobutyl 3,4,5-trichlorophenyl ester

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Phthalic acid, isobutyl 3,4,5-trichlorophenyl ester
SpectraBase Compound ID 2BCK0Um95XK
InChI InChI=1S/C18H15Cl3O4/c1-10(2)9-24-17(22)12-5-3-4-6-13(12)18(23)25-11-7-14(19)16(21)15(20)8-11/h3-8,10H,9H2,1-2H3
InChIKey VNGVTRFLIOQIMJ-UHFFFAOYSA-N
Mol Weight 401.67 g/mol
Molecular Formula C18H15Cl3O4
Exact Mass 400.003592 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LFdOd6PmwKD
Name Phthalic acid, isobutyl 3,4,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 400.003592059 u
Formula C18H15Cl3O4
InChI InChI=1S/C18H15Cl3O4/c1-10(2)9-24-17(22)12-5-3-4-6-13(12)18(23)25-11-7-14(19)16(21)15(20)8-11/h3-8,10H,9H2,1-2H3
InChIKey VNGVTRFLIOQIMJ-UHFFFAOYSA-N
Molecular Weight 401.673 g/mol
SMILES C1(=CC=CC=C1C(OCC(C)C)=O)C(OC1=CC(=C(C(=C1)Cl)Cl)Cl)=O