| SpectraBase Compound ID | GV7jQW62vvs |
|---|---|
| InChI | InChI=1S/C21H31IO4/c1-2-3-15-25-20(23)13-8-6-4-5-7-9-14-21(24)26-17-18-11-10-12-19(22)16-18/h10-12,16H,2-9,13-15,17H2,1H3 |
| InChIKey | FZTIUEQRFBADNO-UHFFFAOYSA-N |
| Mol Weight | 474.38 g/mol |
| Molecular Formula | C21H31IO4 |
| Exact Mass | 474.126704 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6fUwBom4SUP |
|---|---|
| Name | Sebacic acid, butyl 3-iodobenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 474.126704474 u |
| Formula | C21H31IO4 |
| InChI | InChI=1S/C21H31IO4/c1-2-3-15-25-20(23)13-8-6-4-5-7-9-14-21(24)26-17-18-11-10-12-19(22)16-18/h10-12,16H,2-9,13-15,17H2,1H3 |
| InChIKey | FZTIUEQRFBADNO-UHFFFAOYSA-N |
| Molecular Weight | 474.379 g/mol |
| SMILES | C(CCCCCCC(OCCCC)=O)CC(OCC=1C=CC=C(I)C1)=O |