| SpectraBase Compound ID | Llszwezo6ML |
|---|---|
| InChI | InChI=1S/C21H36O4/c1-4-6-7-12-15-18-24-20(22)16-13-10-8-9-11-14-17-21(23)25-19(3)5-2/h2,19H,4,6-18H2,1,3H3 |
| InChIKey | ZWUGXFSXWITRHH-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 | 58YDPMWMOna |
|---|---|
| Name | Sebacic acid, but-3-yn-2-yl heptyl 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/c1-4-6-7-12-15-18-24-20(22)16-13-10-8-9-11-14-17-21(23)25-19(3)5-2/h2,19H,4,6-18H2,1,3H3 |
| InChIKey | ZWUGXFSXWITRHH-UHFFFAOYSA-N |
| Molecular Weight | 352.515 g/mol |
| SMILES | C(OC(CCCCCCCCC(OCCCCCCC)=O)=O)(C#C)C |