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Sebacic acid, pentyl 2,4,6-trichlorobenzyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, pentyl 2,4,6-trichlorobenzyl ester
SpectraBase Compound ID 8Izb19Sblrw
InChI InChI=1S/C22H31Cl3O4/c1-2-3-10-13-28-21(26)11-8-6-4-5-7-9-12-22(27)29-16-18-19(24)14-17(23)15-20(18)25/h14-15H,2-13,16H2,1H3
InChIKey VXMFSRPGWGRMTG-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 GsF3vKbTRjv
Name Sebacic acid, pentyl 2,4,6-trichlorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 464.128792574 u
Formula C22H31Cl3O4
InChI InChI=1S/C22H31Cl3O4/c1-2-3-10-13-28-21(26)11-8-6-4-5-7-9-12-22(27)29-16-18-19(24)14-17(23)15-20(18)25/h14-15H,2-13,16H2,1H3
InChIKey VXMFSRPGWGRMTG-UHFFFAOYSA-N
Molecular Weight 465.845 g/mol
SMILES C(CCCCCCC(OCCCCC)=O)CC(OCC1=C(C=C(C=C1Cl)Cl)Cl)=O