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Isophthalic acid, 3,5-dichlorophenyl heptyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3,5-dichlorophenyl heptyl ester
SpectraBase Compound ID H1l6f0ZDl3F
InChI InChI=1S/C21H22Cl2O4/c1-2-3-4-5-6-10-26-20(24)15-8-7-9-16(11-15)21(25)27-19-13-17(22)12-18(23)14-19/h7-9,11-14H,2-6,10H2,1H3
InChIKey GKMGNDKPFMDPIP-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 7hsrMWYcZ8m
Name Isophthalic acid, 3,5-dichlorophenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 408.089514584 u
Formula C21H22Cl2O4
InChI InChI=1S/C21H22Cl2O4/c1-2-3-4-5-6-10-26-20(24)15-8-7-9-16(11-15)21(25)27-19-13-17(22)12-18(23)14-19/h7-9,11-14H,2-6,10H2,1H3
InChIKey GKMGNDKPFMDPIP-UHFFFAOYSA-N
Molecular Weight 409.309 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCCCC)C(OC1=CC(=CC(=C1)Cl)Cl)=O