| SpectraBase Compound ID | 5d8TUM8P9bT |
|---|---|
| InChI | InChI=1S/C12H19NO4/c1-4-5-7-12(8-6-9-13,10(14)16-2)11(15)17-3/h4-8H2,1-3H3 |
| InChIKey | XOTHPHOKZCDUCR-UHFFFAOYSA-N |
| Mol Weight | 241.29 g/mol |
| Molecular Formula | C12H19NO4 |
| Exact Mass | 241.131408 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HROf4iF3YPB |
|---|---|
| Name | 2-Butyl-2-(2-cyanoethyl)malonic acid dimethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 241.131408092 u |
| Formula | C12H19NO4 |
| InChI | InChI=1S/C12H19NO4/c1-4-5-7-12(8-6-9-13,10(14)16-2)11(15)17-3/h4-8H2,1-3H3 |
| InChIKey | XOTHPHOKZCDUCR-UHFFFAOYSA-N |
| Molecular Weight | 241.287 g/mol |
| SMILES | C(C(=O)OC)(C(=O)OC)(CCC#N)CCCC |