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Isophthalic acid, 3,5-dichlorophenyl isohexyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3,5-dichlorophenyl isohexyl ester
SpectraBase Compound ID Kgz4leEdKiL
InChI InChI=1S/C20H20Cl2O4/c1-13(2)5-4-8-25-19(23)14-6-3-7-15(9-14)20(24)26-18-11-16(21)10-17(22)12-18/h3,6-7,9-13H,4-5,8H2,1-2H3
InChIKey YWKANXXECNCBKO-UHFFFAOYSA-N
Mol Weight 395.28 g/mol
Molecular Formula C20H20Cl2O4
Exact Mass 394.073865 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KaBscHNrpMu
Name Isophthalic acid, 3,5-dichlorophenyl isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 394.073864520 u
Formula C20H20Cl2O4
InChI InChI=1S/C20H20Cl2O4/c1-13(2)5-4-8-25-19(23)14-6-3-7-15(9-14)20(24)26-18-11-16(21)10-17(22)12-18/h3,6-7,9-13H,4-5,8H2,1-2H3
InChIKey YWKANXXECNCBKO-UHFFFAOYSA-N
Molecular Weight 395.282 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCC(C)C)C(OC1=CC(=CC(=C1)Cl)Cl)=O