| SpectraBase Compound ID | Fj30MEvtWWf |
|---|---|
| InChI | InChI=1S/C21H22Cl2O4/c22-18-10-6-16(7-11-18)14-26-20(24)4-2-1-3-5-21(25)27-15-17-8-12-19(23)13-9-17/h6-13H,1-5,14-15H2 |
| InChIKey | MNHDDFFWEMRITG-UHFFFAOYSA-N |
| Mol Weight | 409.31 g/mol |
| Molecular Formula | C21H22Cl2O4 |
| Exact Mass | 408.089515 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K9o7teg38QK |
|---|---|
| Name | Pimelic acid, di(4-chlorobenzyl) ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 408.089514584 u |
| Formula | C21H22Cl2O4 |
| InChI | InChI=1S/C21H22Cl2O4/c22-18-10-6-16(7-11-18)14-26-20(24)4-2-1-3-5-21(25)27-15-17-8-12-19(23)13-9-17/h6-13H,1-5,14-15H2 |
| InChIKey | MNHDDFFWEMRITG-UHFFFAOYSA-N |
| Molecular Weight | 409.309 g/mol |
| SMILES | C(OCC1=CC=C(C=C1)Cl)(=O)CCCCCC(OCC1=CC=C(C=C1)Cl)=O |