For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Sebacic acid, isohexyl 2,3,5,6-tetrachlorophenyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, isohexyl 2,3,5,6-tetrachlorophenyl ester
SpectraBase Compound ID jRDEHkKmtA
InChI InChI=1S/C22H30Cl4O4/c1-15(2)10-9-13-29-18(27)11-7-5-3-4-6-8-12-19(28)30-22-20(25)16(23)14-17(24)21(22)26/h14-15H,3-13H2,1-2H3
InChIKey WKYLBSZRXPELIO-UHFFFAOYSA-N
Mol Weight 500.3 g/mol
Molecular Formula C22H30Cl4O4
Exact Mass 498.08982 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID CHTaKum6vy0
Name Sebacic acid, isohexyl 2,3,5,6-tetrachlorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 498.089820242 u
Formula C22H30Cl4O4
InChI InChI=1S/C22H30Cl4O4/c1-15(2)10-9-13-29-18(27)11-7-5-3-4-6-8-12-19(28)30-22-20(25)16(23)14-17(24)21(22)26/h14-15H,3-13H2,1-2H3
InChIKey WKYLBSZRXPELIO-UHFFFAOYSA-N
Molecular Weight 500.290 g/mol
SMILES C(CCCCC(OC1=C(C(=CC(=C1Cl)Cl)Cl)Cl)=O)CCCC(OCCCC(C)C)=O