| SpectraBase Compound ID | 4stxllORhWU |
|---|---|
| InChI | InChI=1S/C20H34O4/c1-5-7-11-15-23-19(21)13-9-10-14-20(22)24-18(12-8-6-2)16-17(3)4/h17-18H,5-7,9-11,13-16H2,1-4H3 |
| InChIKey | PMDVLAYNWRNVJS-UHFFFAOYSA-N |
| Mol Weight | 338.5 g/mol |
| Molecular Formula | C20H34O4 |
| Exact Mass | 338.24571 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | C7Z1Yd4PCSI |
|---|---|
| Name | Adipic acid, 2-methyloct-5-yn-4-yl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 338.245709571 u |
| Formula | C20H34O4 |
| InChI | InChI=1S/C20H34O4/c1-5-7-11-15-23-19(21)13-9-10-14-20(22)24-18(12-8-6-2)16-17(3)4/h17-18H,5-7,9-11,13-16H2,1-4H3 |
| InChIKey | PMDVLAYNWRNVJS-UHFFFAOYSA-N |
| Molecular Weight | 338.488 g/mol |
| SMILES | CCCCCOC(CCCCC(=O)OC(C#CCC)CC(C)C)=O |