| SpectraBase Compound ID | 6Pcb0uVgRuE |
|---|---|
| InChI | InChI=1S/C22H36O4/c1-4-7-9-11-12-13-15-19-25-21(23)17-18-22(24)26-20(6-3)16-14-10-8-5-2/h17-18,20H,4-9,11-13,15-16,19H2,1-3H3/b18-17+ |
| InChIKey | UBDQUIZMALRRNO-ISLYRVAYSA-N |
| Mol Weight | 364.5 g/mol |
| Molecular Formula | C22H36O4 |
| Exact Mass | 364.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3vRi482mfzV |
|---|---|
| Name | Fumaric acid, nonyl non-5-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 364.261359635 u |
| Formula | C22H36O4 |
| InChI | InChI=1S/C22H36O4/c1-4-7-9-11-12-13-15-19-25-21(23)17-18-22(24)26-20(6-3)16-14-10-8-5-2/h17-18,20H,4-9,11-13,15-16,19H2,1-3H3/b18-17+ |
| InChIKey | UBDQUIZMALRRNO-ISLYRVAYSA-N |
| Molecular Weight | 364.526 g/mol |
| SMILES | C(\C=C\C(OCCCCCCCCC)=O)(OC(CC#CCCC)CC)=O |