| SpectraBase Compound ID | 3mmptjRSLWF |
|---|---|
| InChI | InChI=1S/C12H18O4/c1-4-16-11(13)9-7-5-6-8-10(2)12(14)15-3/h7-9H,4-6H2,1-3H3/b9-7+,10-8+ |
| InChIKey | YXADVPYXGZVLMR-FIFLTTCUSA-N |
| Mol Weight | 226.27 g/mol |
| Molecular Formula | C12H18O4 |
| Exact Mass | 226.120509 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CiQU9mKKovo |
|---|---|
| Name | (2E,6E)-2-Methyl-octa-2,6-dienedioic acid 8-ethyl ester 1-methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 226.120509056 u |
| Formula | C12H18O4 |
| InChI | InChI=1S/C12H18O4/c1-4-16-11(13)9-7-5-6-8-10(2)12(14)15-3/h7-9H,4-6H2,1-3H3/b9-7+,10-8+ |
| InChIKey | YXADVPYXGZVLMR-FIFLTTCUSA-N |
| Molecular Weight | 226.272 g/mol |
| SMILES | C(\C(=C\CC\C=C\C(=O)OCC)C)(=O)OC |