| SpectraBase Compound ID | DExFpQBtsvM |
|---|---|
| InChI | InChI=1S/C13H22O4/c1-5-11(6-2)17-13(15)8-7-12(14)16-9-10(3)4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+ |
| InChIKey | TUBZSSFMIHUFNY-BQYQJAHWSA-N |
| Mol Weight | 242.31 g/mol |
| Molecular Formula | C13H22O4 |
| Exact Mass | 242.151809 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1mvphT6vnt5 |
|---|---|
| Name | Fumaric acid, isobutyl 3-pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 242.151809184 u |
| Formula | C13H22O4 |
| InChI | InChI=1S/C13H22O4/c1-5-11(6-2)17-13(15)8-7-12(14)16-9-10(3)4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+ |
| InChIKey | TUBZSSFMIHUFNY-BQYQJAHWSA-N |
| Molecular Weight | 242.315 g/mol |
| SMILES | C(\C=C\C(OCC(C)C)=O)(OC(CC)CC)=O |