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Isophthalic acid, 2,5-dichlorophenyl isohexyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2,5-dichlorophenyl isohexyl ester
SpectraBase Compound ID LNDvKbLUV42
InChI InChI=1S/C20H20Cl2O4/c1-13(2)5-4-10-25-19(23)14-6-3-7-15(11-14)20(24)26-18-12-16(21)8-9-17(18)22/h3,6-9,11-13H,4-5,10H2,1-2H3
InChIKey NAZGOSTUQBIRPR-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 GClAzFPGEQD
Name Isophthalic acid, 2,5-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)5-4-10-25-19(23)14-6-3-7-15(11-14)20(24)26-18-12-16(21)8-9-17(18)22/h3,6-9,11-13H,4-5,10H2,1-2H3
InChIKey NAZGOSTUQBIRPR-UHFFFAOYSA-N
Molecular Weight 395.282 g/mol
SMILES C1=C(C(=CC=C1Cl)Cl)OC(=O)C1=CC(C(OCCCC(C)C)=O)=CC=C1