| SpectraBase Compound ID | 6XBx9ehsNj8 |
|---|---|
| InChI | InChI=1S/C21H30Cl2O4/c1-2-3-4-5-9-12-26-20(24)10-7-6-8-11-21(25)27-16-17-13-18(22)15-19(23)14-17/h13-15H,2-12,16H2,1H3 |
| InChIKey | DUEUSKPYAOZMOY-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 | IxOM2FcrLeL |
|---|---|
| Name | Pimelic acid, 3,5-dichlorobenzyl heptyl 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/c1-2-3-4-5-9-12-26-20(24)10-7-6-8-11-21(25)27-16-17-13-18(22)15-19(23)14-17/h13-15H,2-12,16H2,1H3 |
| InChIKey | DUEUSKPYAOZMOY-UHFFFAOYSA-N |
| Molecular Weight | 417.373 g/mol |
| SMILES | C(OCC=1C=C(C=C(Cl)C1)Cl)(=O)CCCCCC(OCCCCCCC)=O |