| SpectraBase Compound ID | AYQzNnXuKeh |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-6-7-8-12-15-24-19(22)13-10-9-11-14-20(23)25-17-18(2)16-21(3,4)5/h18H,6-17H2,1-5H3 |
| InChIKey | RFBLQTYYPOIDJQ-UHFFFAOYSA-N |
| Mol Weight | 356.5 g/mol |
| Molecular Formula | C21H40O4 |
| Exact Mass | 356.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Jtb9TiuHORD |
|---|---|
| Name | Pimelic acid, hexyl 2,4,4-trimethylpentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.292659764 u |
| Formula | C21H40O4 |
| InChI | InChI=1S/C21H40O4/c1-6-7-8-12-15-24-19(22)13-10-9-11-14-20(23)25-17-18(2)16-21(3,4)5/h18H,6-17H2,1-5H3 |
| InChIKey | RFBLQTYYPOIDJQ-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(OCC(C)CC(C)(C)C)(=O)CCCCCC(OCCCCCC)=O |