| SpectraBase Compound ID | AfOk0UsKtRB |
|---|---|
| InChI | InChI=1S/C9H12O5/c1-13-8(11)5-3-7(10)4-6-9(12)14-2/h3,5H,4,6H2,1-2H3/b5-3+ |
| InChIKey | ICERJPJRMRSFIM-HWKANZROSA-N |
| Mol Weight | 200.19 g/mol |
| Molecular Formula | C9H12O5 |
| Exact Mass | 200.068473 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7OgVOKTQ3XL |
|---|---|
| Name | Methyl 4-oxo-2-heptenedioate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 200.068473481 u |
| Formula | C9H12O5 |
| InChI | InChI=1S/C9H12O5/c1-13-8(11)5-3-7(10)4-6-9(12)14-2/h3,5H,4,6H2,1-2H3/b5-3+ |
| InChIKey | ICERJPJRMRSFIM-HWKANZROSA-N |
| Molecular Weight | 200.190 g/mol |
| SMILES | COC(\C=C\C(=O)CCC(OC)=O)=O |