| SpectraBase Compound ID | 6NKuXwEnpsO |
|---|---|
| InChI | InChI=1S/C22H33IO4/c1-2-3-10-17-26-21(24)11-8-6-4-5-7-9-12-22(25)27-18-19-13-15-20(23)16-14-19/h13-16H,2-12,17-18H2,1H3 |
| InChIKey | KHTPAWGPSCMQMQ-UHFFFAOYSA-N |
| Mol Weight | 488.4 g/mol |
| Molecular Formula | C22H33IO4 |
| Exact Mass | 488.142355 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1UlWhTJFMPN |
|---|---|
| Name | Sebacic acid, 4-iodobenzyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 488.142354539 u |
| Formula | C22H33IO4 |
| InChI | InChI=1S/C22H33IO4/c1-2-3-10-17-26-21(24)11-8-6-4-5-7-9-12-22(25)27-18-19-13-15-20(23)16-14-19/h13-16H,2-12,17-18H2,1H3 |
| InChIKey | KHTPAWGPSCMQMQ-UHFFFAOYSA-N |
| Molecular Weight | 488.406 g/mol |
| SMILES | C(CCCCCCC(OCCCCC)=O)CC(OCC1=CC=C(C=C1)I)=O |