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Sebacic acid, isobutyl 3,4,5-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, isobutyl 3,4,5-trichlorophenyl ester
SpectraBase Compound ID 8zy9uxnApWs
InChI InChI=1S/C20H27Cl3O4/c1-14(2)13-26-18(24)9-7-5-3-4-6-8-10-19(25)27-15-11-16(21)20(23)17(22)12-15/h11-12,14H,3-10,13H2,1-2H3
InChIKey IVJYZLXXDZTOEX-UHFFFAOYSA-N
Mol Weight 437.79 g/mol
Molecular Formula C20H27Cl3O4
Exact Mass 436.097492 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ayTgd1TUU6
Name Sebacic acid, isobutyl 3,4,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 436.097492445 u
Formula C20H27Cl3O4
InChI InChI=1S/C20H27Cl3O4/c1-14(2)13-26-18(24)9-7-5-3-4-6-8-10-19(25)27-15-11-16(21)20(23)17(22)12-15/h11-12,14H,3-10,13H2,1-2H3
InChIKey IVJYZLXXDZTOEX-UHFFFAOYSA-N
Molecular Weight 437.791 g/mol
SMILES C(CCCCCC(OC1=CC(=C(C(=C1)Cl)Cl)Cl)=O)CCC(OCC(C)C)=O