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

View entire compound with spectra: 1 NMR

Sebacic acid, isobutyl 2,4,6-trichlorobenzyl ester
SpectraBase Compound ID 6GtKSXvhKbT
InChI InChI=1S/C21H29Cl3O4/c1-15(2)13-27-20(25)9-7-5-3-4-6-8-10-21(26)28-14-17-18(23)11-16(22)12-19(17)24/h11-12,15H,3-10,13-14H2,1-2H3
InChIKey LQUIBOVJZSBXJR-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 EdQcYHWAlSo
Name Sebacic acid, isobutyl 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/c1-15(2)13-27-20(25)9-7-5-3-4-6-8-10-21(26)28-14-17-18(23)11-16(22)12-19(17)24/h11-12,15H,3-10,13-14H2,1-2H3
InChIKey LQUIBOVJZSBXJR-UHFFFAOYSA-N
Molecular Weight 451.818 g/mol
SMILES C(CCCCCCC(OCC(C)C)=O)CC(OCC1=C(C=C(C=C1Cl)Cl)Cl)=O