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Sebacic acid, isohexyl 2,4,5-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, isohexyl 2,4,5-trichlorophenyl ester
SpectraBase Compound ID DHsFi5j4tAp
InChI InChI=1S/C22H31Cl3O4/c1-16(2)10-9-13-28-21(26)11-7-5-3-4-6-8-12-22(27)29-20-15-18(24)17(23)14-19(20)25/h14-16H,3-13H2,1-2H3
InChIKey FFKOLELNCMOMCH-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 4ZdR7CdQvnK
Name Sebacic acid, isohexyl 2,4,5-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)10-9-13-28-21(26)11-7-5-3-4-6-8-12-22(27)29-20-15-18(24)17(23)14-19(20)25/h14-16H,3-13H2,1-2H3
InChIKey FFKOLELNCMOMCH-UHFFFAOYSA-N
Molecular Weight 465.845 g/mol
SMILES C(CCCCC(OC1=C(C=C(C(=C1)Cl)Cl)Cl)=O)CCCC(OCCCC(C)C)=O