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Isophthalic acid, octyl 2,4,6-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, octyl 2,4,6-trichlorophenyl ester
SpectraBase Compound ID 6BgK9voAXe0
InChI InChI=1S/C22H23Cl3O4/c1-2-3-4-5-6-7-11-28-21(26)15-9-8-10-16(12-15)22(27)29-20-18(24)13-17(23)14-19(20)25/h8-10,12-14H,2-7,11H2,1H3
InChIKey JBLSOHSQATVKGB-UHFFFAOYSA-N
Mol Weight 457.78 g/mol
Molecular Formula C22H23Cl3O4
Exact Mass 456.066192 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID jp1PqCaJIQ
Name Isophthalic acid, octyl 2,4,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 456.066192317 u
Formula C22H23Cl3O4
InChI InChI=1S/C22H23Cl3O4/c1-2-3-4-5-6-7-11-28-21(26)15-9-8-10-16(12-15)22(27)29-20-18(24)13-17(23)14-19(20)25/h8-10,12-14H,2-7,11H2,1H3
InChIKey JBLSOHSQATVKGB-UHFFFAOYSA-N
Molecular Weight 457.781 g/mol
SMILES CCCCCCCCOC(C=1C=C(C(OC2=C(C=C(Cl)C=C2Cl)Cl)=O)C=CC1)=O