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

View entire compound with spectra: 1 NMR

Sebacic acid, butyl 2,4,6-trichlorobenzyl ester
SpectraBase Compound ID 1uSbMc9oCRq
InChI InChI=1S/C21H29Cl3O4/c1-2-3-12-27-20(25)10-8-6-4-5-7-9-11-21(26)28-15-17-18(23)13-16(22)14-19(17)24/h13-14H,2-12,15H2,1H3
InChIKey VUVJWTILQBXFQG-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 EGSJF6CPk95
Name Sebacic acid, butyl 2,4,6-trichlorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 450.113142510 u
Formula C21H29Cl3O4
InChI InChI=1S/C21H29Cl3O4/c1-2-3-12-27-20(25)10-8-6-4-5-7-9-11-21(26)28-15-17-18(23)13-16(22)14-19(17)24/h13-14H,2-12,15H2,1H3
InChIKey VUVJWTILQBXFQG-UHFFFAOYSA-N
Molecular Weight 451.818 g/mol
SMILES C(CCCCCCC(OCCCC)=O)CC(OCC1=C(C=C(C=C1Cl)Cl)Cl)=O