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Phthalic acid, hexyl 2,4,6-trichlorobenzyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, hexyl 2,4,6-trichlorobenzyl ester
SpectraBase Compound ID 9GZqaGpdd0z
InChI InChI=1S/C21H21Cl3O4/c1-2-3-4-7-10-27-20(25)15-8-5-6-9-16(15)21(26)28-13-17-18(23)11-14(22)12-19(17)24/h5-6,8-9,11-12H,2-4,7,10,13H2,1H3
InChIKey QKMNJCQRSJMPLY-UHFFFAOYSA-N
Mol Weight 443.75 g/mol
Molecular Formula C21H21Cl3O4
Exact Mass 442.050542 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4T232O3pXiu
Name Phthalic acid, hexyl 2,4,6-trichlorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 442.050542252 u
Formula C21H21Cl3O4
InChI InChI=1S/C21H21Cl3O4/c1-2-3-4-7-10-27-20(25)15-8-5-6-9-16(15)21(26)28-13-17-18(23)11-14(22)12-19(17)24/h5-6,8-9,11-12H,2-4,7,10,13H2,1H3
InChIKey QKMNJCQRSJMPLY-UHFFFAOYSA-N
Molecular Weight 443.754 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)OCCCCCC