| SpectraBase Compound ID | Jnn2gCkl7mi |
|---|---|
| InChI | InChI=1S/C22H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-21(23)18-20(2)19-22(3,4)5/h20H,6-14,17-19H2,1-5H3 |
| InChIKey | OYXBAGBKRSEBOW-UHFFFAOYSA-N |
| Mol Weight | 336.6 g/mol |
| Molecular Formula | C22H40O2 |
| Exact Mass | 336.302831 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J6tzpOX98PR |
|---|---|
| Name | Hexanoic acid, 3,5,5-trimethyl-, tridec-2-yn-1-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 336.302830526 u |
| Formula | C22H40O2 |
| InChI | InChI=1S/C22H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-21(23)18-20(2)19-22(3,4)5/h20H,6-14,17-19H2,1-5H3 |
| InChIKey | OYXBAGBKRSEBOW-UHFFFAOYSA-N |
| Molecular Weight | 336.560 g/mol |
| SMILES | C(CC(OCC#CCCCCCCCCCC)=O)(CC(C)(C)C)C |