| SpectraBase Compound ID | JV8hVZrYtPK |
|---|---|
| InChI | InChI=1S/C21H36O4/c1-6-7-12-19(16-18(4)5)25-21(23)14-9-8-13-20(22)24-15-10-11-17(2)3/h17-19H,6,8-11,13-16H2,1-5H3 |
| InChIKey | LIAMXBDDPMECOU-UHFFFAOYSA-N |
| Mol Weight | 352.5 g/mol |
| Molecular Formula | C21H36O4 |
| Exact Mass | 352.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8gxFnYU7lNP |
|---|---|
| Name | Adipic acid, isohexyl 2-methyloct-5-yn-4-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 352.261359635 u |
| Formula | C21H36O4 |
| InChI | InChI=1S/C21H36O4/c1-6-7-12-19(16-18(4)5)25-21(23)14-9-8-13-20(22)24-15-10-11-17(2)3/h17-19H,6,8-11,13-16H2,1-5H3 |
| InChIKey | LIAMXBDDPMECOU-UHFFFAOYSA-N |
| Molecular Weight | 352.515 g/mol |
| SMILES | C(=O)(CCCCC(OCCCC(C)C)=O)OC(C#CCC)CC(C)C |