| SpectraBase Compound ID | KB1zYWwKuAB |
|---|---|
| InChI | InChI=1S/C21H30Cl2O4/c1-2-3-4-5-6-10-15-26-20(24)11-8-7-9-12-21(25)27-19-16-17(22)13-14-18(19)23/h13-14,16H,2-12,15H2,1H3 |
| InChIKey | RVKIFYWTKGPDQE-UHFFFAOYSA-N |
| Mol Weight | 417.37 g/mol |
| Molecular Formula | C21H30Cl2O4 |
| Exact Mass | 416.152115 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GZNwRgepfmr |
|---|---|
| Name | Pimelic acid, 2,5-dichlorophenyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 416.152114842 u |
| Formula | C21H30Cl2O4 |
| InChI | InChI=1S/C21H30Cl2O4/c1-2-3-4-5-6-10-15-26-20(24)11-8-7-9-12-21(25)27-19-16-17(22)13-14-18(19)23/h13-14,16H,2-12,15H2,1H3 |
| InChIKey | RVKIFYWTKGPDQE-UHFFFAOYSA-N |
| Molecular Weight | 417.373 g/mol |
| SMILES | C(CCCC(OCCCCCCCC)=O)CC(OC=1C=C(C=CC1Cl)Cl)=O |