| SpectraBase Compound ID | GSTci6RytOM |
|---|---|
| InChI | InChI=1S/C22H33ClO5/c1-2-3-4-5-6-7-8-9-10-15-27-21(24)17-26-18-22(25)28-16-19-11-13-20(23)14-12-19/h11-14H,2-10,15-18H2,1H3 |
| InChIKey | SJBWDANHHRRWHE-UHFFFAOYSA-N |
| Mol Weight | 413.0 g/mol |
| Molecular Formula | C22H33ClO5 |
| Exact Mass | 412.201652 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | C4A3wBhN9tr |
|---|---|
| Name | Diglycolic acid, 4-chlorobenzyl undecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.201651858 u |
| Formula | C22H33ClO5 |
| InChI | InChI=1S/C22H33ClO5/c1-2-3-4-5-6-7-8-9-10-15-27-21(24)17-26-18-22(25)28-16-19-11-13-20(23)14-12-19/h11-14H,2-10,15-18H2,1H3 |
| InChIKey | SJBWDANHHRRWHE-UHFFFAOYSA-N |
| Molecular Weight | 412.954 g/mol |
| SMILES | C(COCC(=O)OCCCCCCCCCCC)(=O)OCC1=CC=C(C=C1)Cl |