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

View entire compound with spectra: 1 NMR

Sebacic acid, hexyl 3,4,5-trichlorophenyl ester
SpectraBase Compound ID Kp1ciB0v29p
InChI InChI=1S/C22H31Cl3O4/c1-2-3-4-11-14-28-20(26)12-9-7-5-6-8-10-13-21(27)29-17-15-18(23)22(25)19(24)16-17/h15-16H,2-14H2,1H3
InChIKey HTIAGQAOUXGIKR-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 EzQsbpYjAqv
Name Sebacic acid, hexyl 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/c1-2-3-4-11-14-28-20(26)12-9-7-5-6-8-10-13-21(27)29-17-15-18(23)22(25)19(24)16-17/h15-16H,2-14H2,1H3
InChIKey HTIAGQAOUXGIKR-UHFFFAOYSA-N
Molecular Weight 465.845 g/mol
SMILES C(CCCCCC(OC1=CC(=C(C(=C1)Cl)Cl)Cl)=O)CCC(OCCCCCC)=O