| SpectraBase Compound ID | FGmeahP2iSP |
|---|---|
| InChI | InChI=1S/C13H18O4/c1-4-6-7-10-16-12(14)8-9-13(15)17-11(3)5-2/h2,8-9,11H,4,6-7,10H2,1,3H3/b9-8+ |
| InChIKey | GQVLFRDWEMDFRJ-CMDGGOBGSA-N |
| Mol Weight | 238.28 g/mol |
| Molecular Formula | C13H18O4 |
| Exact Mass | 238.120509 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | E6bpzDWp5lW |
|---|---|
| Name | Fumaric acid, but-3-yn-2-yl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 238.120509056 u |
| Formula | C13H18O4 |
| InChI | InChI=1S/C13H18O4/c1-4-6-7-10-16-12(14)8-9-13(15)17-11(3)5-2/h2,8-9,11H,4,6-7,10H2,1,3H3/b9-8+ |
| InChIKey | GQVLFRDWEMDFRJ-CMDGGOBGSA-N |
| Molecular Weight | 238.283 g/mol |
| SMILES | CCCCCOC(\C=C\C(OC(C#C)C)=O)=O |