| SpectraBase Compound ID | LjaP0GqqnPK |
|---|---|
| InChI | InChI=1S/C21H31IO4/c1-17(2)15-25-20(23)9-7-5-3-4-6-8-10-21(24)26-16-18-11-13-19(22)14-12-18/h11-14,17H,3-10,15-16H2,1-2H3 |
| InChIKey | PIPKGYHXEJVYIX-UHFFFAOYSA-N |
| Mol Weight | 474.38 g/mol |
| Molecular Formula | C21H31IO4 |
| Exact Mass | 474.126704 g/mol |
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 | 9kUz19DaiAq |
|---|---|
| Name | Sebacic acid, 4-iodobenzyl isobutyl 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/c1-17(2)15-25-20(23)9-7-5-3-4-6-8-10-21(24)26-16-18-11-13-19(22)14-12-18/h11-14,17H,3-10,15-16H2,1-2H3 |
| InChIKey | PIPKGYHXEJVYIX-UHFFFAOYSA-N |
| Molecular Weight | 474.379 g/mol |
| SMILES | C(CCCCCCC(OCC(C)C)=O)CC(OCC1=CC=C(C=C1)I)=O |