| SpectraBase Compound ID | 99THixczYyU |
|---|---|
| InChI | InChI=1S/C22H38O4/c1-4-7-9-11-12-14-19-25-21(23)17-15-18-22(24)26-20(6-3)16-13-10-8-5-2/h20H,4-9,11-12,14-19H2,1-3H3 |
| InChIKey | NFSPQQCCIDNTQH-UHFFFAOYSA-N |
| Mol Weight | 366.5 g/mol |
| Molecular Formula | C22H38O4 |
| Exact Mass | 366.27701 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BugvgGZcgMN |
|---|---|
| Name | Glutaric acid, octyl non-5-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 366.277009700 u |
| Formula | C22H38O4 |
| InChI | InChI=1S/C22H38O4/c1-4-7-9-11-12-14-19-25-21(23)17-15-18-22(24)26-20(6-3)16-13-10-8-5-2/h20H,4-9,11-12,14-19H2,1-3H3 |
| InChIKey | NFSPQQCCIDNTQH-UHFFFAOYSA-N |
| Molecular Weight | 366.542 g/mol |
| SMILES | C(C#CCC(OC(CCCC(OCCCCCCCC)=O)=O)CC)CC |