| SpectraBase Compound ID | 45OdZfOtzzs |
|---|---|
| InChI | InChI=1S/C8H12O3/c1-6(2)7(9)4-5-8(10)11-3/h4-6H,1-3H3/b5-4+ |
| InChIKey | MXGDZSJYAGQXTM-SNAWJCMRSA-N |
| Mol Weight | 156.18 g/mol |
| Molecular Formula | C8H12O3 |
| Exact Mass | 156.078644 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3EEPxcEbvhX |
|---|---|
| Name | (E)-4-Keto-5-methyl-hex-2-enoic acid methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 156.078644243 u |
| Formula | C8H12O3 |
| InChI | InChI=1S/C8H12O3/c1-6(2)7(9)4-5-8(10)11-3/h4-6H,1-3H3/b5-4+ |
| InChIKey | MXGDZSJYAGQXTM-SNAWJCMRSA-N |
| Molecular Weight | 156.181 g/mol |
| SMILES | C(\C=C\C(=O)C(C)C)(=O)OC |