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Adipic acid, nonyl 2,3,6-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Adipic acid, nonyl 2,3,6-trichlorophenyl ester
SpectraBase Compound ID AoeLXNNMaew
InChI InChI=1S/C21H29Cl3O4/c1-2-3-4-5-6-7-10-15-27-18(25)11-8-9-12-19(26)28-21-17(23)14-13-16(22)20(21)24/h13-14H,2-12,15H2,1H3
InChIKey GQGPBXWGWMCLDQ-UHFFFAOYSA-N
Mol Weight 451.82 g/mol
Molecular Formula C21H29Cl3O4
Exact Mass 450.113143 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4PKKH3GCvUy
Name Adipic acid, nonyl 2,3,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 450.113142510 u
Formula C21H29Cl3O4
InChI InChI=1S/C21H29Cl3O4/c1-2-3-4-5-6-7-10-15-27-18(25)11-8-9-12-19(26)28-21-17(23)14-13-16(22)20(21)24/h13-14H,2-12,15H2,1H3
InChIKey GQGPBXWGWMCLDQ-UHFFFAOYSA-N
Molecular Weight 451.818 g/mol
SMILES C(CCCC(OC1=C(C(=CC=C1Cl)Cl)Cl)=O)C(OCCCCCCCCC)=O