| SpectraBase Compound ID | Dymq3oyGVxQ |
|---|---|
| InChI | InChI=1S/C21H31ClO4/c1-2-3-4-5-9-16-25-20(23)10-7-6-8-11-21(24)26-17-18-12-14-19(22)15-13-18/h12-15H,2-11,16-17H2,1H3 |
| InChIKey | MNDXGVUEACZJFT-UHFFFAOYSA-N |
| Mol Weight | 382.93 g/mol |
| Molecular Formula | C21H31ClO4 |
| Exact Mass | 382.191087 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5JvriVbo08c |
|---|---|
| Name | Pimelic acid, 4-chlorobenzyl heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 382.191087174 u |
| Formula | C21H31ClO4 |
| InChI | InChI=1S/C21H31ClO4/c1-2-3-4-5-9-16-25-20(23)10-7-6-8-11-21(24)26-17-18-12-14-19(22)15-13-18/h12-15H,2-11,16-17H2,1H3 |
| InChIKey | MNDXGVUEACZJFT-UHFFFAOYSA-N |
| Molecular Weight | 382.928 g/mol |
| SMILES | C(OCC1=CC=C(C=C1)Cl)(=O)CCCCCC(OCCCCCCC)=O |