| SpectraBase Compound ID | 954K3AwUoai |
|---|---|
| InChI | InChI=1S/C13H22O4/c1-6-9-16-11(14)7-8-12(15)17-10(2)13(3,4)5/h7-8,10H,6,9H2,1-5H3/b8-7+ |
| InChIKey | OWDRQADJYYYCLG-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 | 9aFbyQT7WME |
|---|---|
| Name | Fumaric acid, 3,3-dimethylbut-2-yl propyl 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/c1-6-9-16-11(14)7-8-12(15)17-10(2)13(3,4)5/h7-8,10H,6,9H2,1-5H3/b8-7+ |
| InChIKey | OWDRQADJYYYCLG-BQYQJAHWSA-N |
| Molecular Weight | 242.315 g/mol |
| SMILES | C(OC(C(C)(C)C)C)(\C=C\C(OCCC)=O)=O |