| SpectraBase Compound ID | HYrZ0PxMZbw |
|---|---|
| InChI | InChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-25-21(23)15-16-22(24)26-19-17-20(2)3/h15-16,20H,4-12,17-19H2,1-3H3/b16-15+ |
| InChIKey | IRBMCGFOAMSYRC-FOCLMDBBSA-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 | B4F1t0sZZGz |
|---|---|
| Name | Fumaric acid, 3-methylbutyl tridec-2-yn-1-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/c1-4-5-6-7-8-9-10-11-12-13-14-18-25-21(23)15-16-22(24)26-19-17-20(2)3/h15-16,20H,4-12,17-19H2,1-3H3/b16-15+ |
| InChIKey | IRBMCGFOAMSYRC-FOCLMDBBSA-N |
| Molecular Weight | 364.526 g/mol |
| SMILES | C(\C=C\C(OCC#CCCCCCCCCCC)=O)(OCCC(C)C)=O |