| SpectraBase Compound ID | HWt0VWSltVG |
|---|---|
| InChI | InChI=1S/C20H29IO4/c1-2-15-24-19(22)13-7-5-3-4-6-8-14-20(23)25-16-17-11-9-10-12-18(17)21/h9-12H,2-8,13-16H2,1H3 |
| InChIKey | OPBOPTHFGSWNAE-UHFFFAOYSA-N |
| Mol Weight | 460.35 g/mol |
| Molecular Formula | C20H29IO4 |
| Exact Mass | 460.111054 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JN6qkpdKAgB |
|---|---|
| Name | Sebacic acid, 2-iodobenzyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 460.111054410 u |
| Formula | C20H29IO4 |
| InChI | InChI=1S/C20H29IO4/c1-2-15-24-19(22)13-7-5-3-4-6-8-14-20(23)25-16-17-11-9-10-12-18(17)21/h9-12H,2-8,13-16H2,1H3 |
| InChIKey | OPBOPTHFGSWNAE-UHFFFAOYSA-N |
| Molecular Weight | 460.352 g/mol |
| SMILES | C(CCCCCCC(OCCC)=O)CC(OCC=1C=CC=CC1I)=O |