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Isophthalic acid, 2,4-dichlorophenyl heptyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2,4-dichlorophenyl heptyl ester
SpectraBase Compound ID ABXrLs3GmKq
InChI InChI=1S/C21H22Cl2O4/c1-2-3-4-5-6-12-26-20(24)15-8-7-9-16(13-15)21(25)27-19-11-10-17(22)14-18(19)23/h7-11,13-14H,2-6,12H2,1H3
InChIKey BMGJUHHOVHKCTE-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 AWROqE5zBgf
Name Isophthalic acid, 2,4-dichlorophenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 408.089514584 u
Formula C21H22Cl2O4
InChI InChI=1S/C21H22Cl2O4/c1-2-3-4-5-6-12-26-20(24)15-8-7-9-16(13-15)21(25)27-19-11-10-17(22)14-18(19)23/h7-11,13-14H,2-6,12H2,1H3
InChIKey BMGJUHHOVHKCTE-UHFFFAOYSA-N
Molecular Weight 409.309 g/mol
SMILES C1=CC(OC(C2=CC(=CC=C2)C(OCCCCCCC)=O)=O)=C(C=C1Cl)Cl