| SpectraBase Compound ID | 8zQs30FEydG |
|---|---|
| InChI | InChI=1S/C21H36O4/c1-4-7-9-11-13-18-24-20(22)16-14-17-21(23)25-19(6-3)15-12-10-8-5-2/h19H,4-9,11,13-18H2,1-3H3 |
| InChIKey | UKMLZDSHEONLQS-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 | HwEJrKsdGoA |
|---|---|
| Name | Glutaric acid, heptyl non-5-yn-3-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/c1-4-7-9-11-13-18-24-20(22)16-14-17-21(23)25-19(6-3)15-12-10-8-5-2/h19H,4-9,11,13-18H2,1-3H3 |
| InChIKey | UKMLZDSHEONLQS-UHFFFAOYSA-N |
| Molecular Weight | 352.515 g/mol |
| SMILES | C(C#CCC(OC(CCCC(OCCCCCCC)=O)=O)CC)CC |