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Pimelic acid, nonyl 2,4,6-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, nonyl 2,4,6-trichlorophenyl ester
SpectraBase Compound ID 1K9OvGLbaol
InChI InChI=1S/C22H31Cl3O4/c1-2-3-4-5-6-7-11-14-28-20(26)12-9-8-10-13-21(27)29-22-18(24)15-17(23)16-19(22)25/h15-16H,2-14H2,1H3
InChIKey IBNGOOMGAUVLLT-UHFFFAOYSA-N
Mol Weight 465.85 g/mol
Molecular Formula C22H31Cl3O4
Exact Mass 464.128793 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1MKKw7zw4u1
Name Pimelic acid, nonyl 2,4,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 464.128792574 u
Formula C22H31Cl3O4
InChI InChI=1S/C22H31Cl3O4/c1-2-3-4-5-6-7-11-14-28-20(26)12-9-8-10-13-21(27)29-22-18(24)15-17(23)16-19(22)25/h15-16H,2-14H2,1H3
InChIKey IBNGOOMGAUVLLT-UHFFFAOYSA-N
Molecular Weight 465.845 g/mol
SMILES C(CCCC(OCCCCCCCCC)=O)CC(OC=1C(=CC(=CC1Cl)Cl)Cl)=O