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

*Links on SpectraBase are not permalinks.

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

View entire compound with spectra: 1 NMR

Sebacic acid, hexyl 2,4,5-trichlorophenyl ester
SpectraBase Compound ID dtCgiU5ZSD
InChI InChI=1S/C22H31Cl3O4/c1-2-3-4-11-14-28-21(26)12-9-7-5-6-8-10-13-22(27)29-20-16-18(24)17(23)15-19(20)25/h15-16H,2-14H2,1H3
InChIKey SNSABHPJOFFCCT-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

View the Full Spectrum for FREE!

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

SpectraBase Spectrum ID IrP4p7kl6fd
Name Sebacic acid, hexyl 2,4,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 464.128792574 u
Formula C22H31Cl3O4
InChI InChI=1S/C22H31Cl3O4/c1-2-3-4-11-14-28-21(26)12-9-7-5-6-8-10-13-22(27)29-20-16-18(24)17(23)15-19(20)25/h15-16H,2-14H2,1H3
InChIKey SNSABHPJOFFCCT-UHFFFAOYSA-N
Molecular Weight 465.845 g/mol
SMILES C(CCCCC(OC1=C(C=C(C(=C1)Cl)Cl)Cl)=O)CCCC(OCCCCCC)=O