| SpectraBase Compound ID | AMiemalz2Xs |
|---|---|
| InChI | InChI=1S/C17H23ClO4/c1-2-12-21-16(19)6-4-3-5-7-17(20)22-13-14-8-10-15(18)11-9-14/h8-11H,2-7,12-13H2,1H3 |
| InChIKey | NSOBUSLXUFYJAO-UHFFFAOYSA-N |
| Mol Weight | 326.82 g/mol |
| Molecular Formula | C17H23ClO4 |
| Exact Mass | 326.128487 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FpdtvhqeXg3 |
|---|---|
| Name | Pimelic acid, 4-chlorobenzyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 326.128486917 u |
| Formula | C17H23ClO4 |
| InChI | InChI=1S/C17H23ClO4/c1-2-12-21-16(19)6-4-3-5-7-17(20)22-13-14-8-10-15(18)11-9-14/h8-11H,2-7,12-13H2,1H3 |
| InChIKey | NSOBUSLXUFYJAO-UHFFFAOYSA-N |
| Molecular Weight | 326.820 g/mol |
| SMILES | C(OCC1=CC=C(C=C1)Cl)(=O)CCCCCC(OCCC)=O |