| SpectraBase Compound ID | 9RXIIwmNBPH |
|---|---|
| InChI | InChI=1S/C23H36O5/c1-3-4-5-6-7-11-18-27-22(24)12-9-8-10-13-23(25)28-19-20-14-16-21(26-2)17-15-20/h14-17H,3-13,18-19H2,1-2H3 |
| InChIKey | AGMQTAWBVLESEA-UHFFFAOYSA-N |
| Mol Weight | 392.5 g/mol |
| Molecular Formula | C23H36O5 |
| Exact Mass | 392.256274 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HOe9VD322wo |
|---|---|
| Name | Pimelic acid, 4-methoxybenzyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 392.256274254 u |
| Formula | C23H36O5 |
| InChI | InChI=1S/C23H36O5/c1-3-4-5-6-7-11-18-27-22(24)12-9-8-10-13-23(25)28-19-20-14-16-21(26-2)17-15-20/h14-17H,3-13,18-19H2,1-2H3 |
| InChIKey | AGMQTAWBVLESEA-UHFFFAOYSA-N |
| Molecular Weight | 392.536 g/mol |
| SMILES | C(OCC1=CC=C(C=C1)OC)(=O)CCCCCC(OCCCCCCCC)=O |