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Isophthalic acid, 2,6-dichlorophenyl heptyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2,6-dichlorophenyl heptyl ester
SpectraBase Compound ID DseExLaBnST
InChI InChI=1S/C21H22Cl2O4/c1-2-3-4-5-6-13-26-20(24)15-9-7-10-16(14-15)21(25)27-19-17(22)11-8-12-18(19)23/h7-12,14H,2-6,13H2,1H3
InChIKey ZWQKMADZOAIDHI-UHFFFAOYSA-N
Mol Weight 409.31 g/mol
Molecular Formula C21H22Cl2O4
Exact Mass 408.089515 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4oC0tKz5fpR
Name Isophthalic acid, 2,6-dichlorophenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 408.089514584 u
Formula C21H22Cl2O4
InChI InChI=1S/C21H22Cl2O4/c1-2-3-4-5-6-13-26-20(24)15-9-7-10-16(14-15)21(25)27-19-17(22)11-8-12-18(19)23/h7-12,14H,2-6,13H2,1H3
InChIKey ZWQKMADZOAIDHI-UHFFFAOYSA-N
Molecular Weight 409.309 g/mol
SMILES CCCCCCCOC(C=1C=C(C(OC2=C(C=CC=C2Cl)Cl)=O)C=CC1)=O