| SpectraBase Compound ID | EBZQ1AxgfIH |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-3-5-7-9-10-15-19-25-21(23)17-13-11-12-16-20(22)24-18-14-8-6-4-2/h3-19H2,1-2H3 |
| InChIKey | BRKYWMKTVCIDRT-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 | SUdFoYju7a |
|---|---|
| Name | Pimelic acid, hexyl octyl 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/c1-3-5-7-9-10-15-19-25-21(23)17-13-11-12-16-20(22)24-18-14-8-6-4-2/h3-19H2,1-2H3 |
| InChIKey | BRKYWMKTVCIDRT-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(COC(CCCCCC(OCCCCCCCC)=O)=O)CCCC |