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Phthalic acid, 3,4-dichlorophenyl heptyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 3,4-dichlorophenyl heptyl ester
SpectraBase Compound ID IJc9Q7JOWmg
InChI InChI=1S/C21H22Cl2O4/c1-2-3-4-5-8-13-26-20(24)16-9-6-7-10-17(16)21(25)27-15-11-12-18(22)19(23)14-15/h6-7,9-12,14H,2-5,8,13H2,1H3
InChIKey LZQZOGGVNWGRQM-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 KTJN7zSAfpe
Name Phthalic acid, 3,4-dichlorophenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 408.089514584 u
Formula C21H22Cl2O4
InChI InChI=1S/C21H22Cl2O4/c1-2-3-4-5-8-13-26-20(24)16-9-6-7-10-17(16)21(25)27-15-11-12-18(22)19(23)14-15/h6-7,9-12,14H,2-5,8,13H2,1H3
InChIKey LZQZOGGVNWGRQM-UHFFFAOYSA-N
Molecular Weight 409.309 g/mol
SMILES CCCCCCCOC(C1=CC=CC=C1C(OC1=CC=C(C(=C1)Cl)Cl)=O)=O