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

View entire compound with spectra: 1 NMR

Sebacic acid, isohexyl 3,4,5-trichlorophenyl ester
SpectraBase Compound ID BC6DM4ZvSGb
InChI InChI=1S/C22H31Cl3O4/c1-16(2)10-9-13-28-20(26)11-7-5-3-4-6-8-12-21(27)29-17-14-18(23)22(25)19(24)15-17/h14-16H,3-13H2,1-2H3
InChIKey XBMIPTYCIHKWND-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 7l6pquChZYY
Name Sebacic acid, isohexyl 3,4,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 464.128792574 u
Formula C22H31Cl3O4
InChI InChI=1S/C22H31Cl3O4/c1-16(2)10-9-13-28-20(26)11-7-5-3-4-6-8-12-21(27)29-17-14-18(23)22(25)19(24)15-17/h14-16H,3-13H2,1-2H3
InChIKey XBMIPTYCIHKWND-UHFFFAOYSA-N
Molecular Weight 465.845 g/mol
SMILES C(CCCCCC(OC1=CC(=C(C(=C1)Cl)Cl)Cl)=O)CCC(OCCCC(C)C)=O