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Sebacic acid, hexyl 2,3,6-trichlorophenyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, hexyl 2,3,6-trichlorophenyl ester
SpectraBase Compound ID 4j0JukXHjd1
InChI InChI=1S/C22H31Cl3O4/c1-2-3-4-11-16-28-19(26)12-9-7-5-6-8-10-13-20(27)29-22-18(24)15-14-17(23)21(22)25/h14-15H,2-13,16H2,1H3
InChIKey ULRRFVTYYNZDQC-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 CRreWvGZbUv
Name Sebacic acid, hexyl 2,3,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 464.128792574 u
Formula C22H31Cl3O4
InChI InChI=1S/C22H31Cl3O4/c1-2-3-4-11-16-28-19(26)12-9-7-5-6-8-10-13-20(27)29-22-18(24)15-14-17(23)21(22)25/h14-15H,2-13,16H2,1H3
InChIKey ULRRFVTYYNZDQC-UHFFFAOYSA-N
Molecular Weight 465.845 g/mol
SMILES C(CCCCCC(OC1=C(C(=CC=C1Cl)Cl)Cl)=O)CCC(OCCCCCC)=O