![3-Hepten-2-one, 5,6-dihydroxy-6-methyl-, [S-(E)]-](/api/spectrum/H1Q2dO8eKVk/structure.png?h=300&w=458 "3-Hepten-2-one, 5,6-dihydroxy-6-methyl-, [S-(E)]-")
| SpectraBase Compound ID | 4mRosvD1lgO |
|---|---|
| InChI | InChI=1S/C8H14O3/c1-6(9)4-5-7(10)8(2,3)11/h4-5,7,10-11H,1-3H3/b5-4+/t7-/m0/s1 |
| InChIKey | CCWLSHUGNKNHFP-KPJROHGDSA-N |
| Mol Weight | 158.2 g/mol |
| Molecular Formula | C8H14O3 |
| Exact Mass | 158.094294 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | H1Q2dO8eKVk |
|---|---|
| Name | 3-Hepten-2-one, 5,6-dihydroxy-6-methyl-, [S-(E)]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 158.094294308 u |
| Formula | C8H14O3 |
| InChI | InChI=1S/C8H14O3/c1-6(9)4-5-7(10)8(2,3)11/h4-5,7,10-11H,1-3H3/b5-4+/t7-/m0/s1 |
| InChIKey | CCWLSHUGNKNHFP-KPJROHGDSA-N |
| Molecular Weight | 158.197 g/mol |
| SMILES | C(\C=C\[C@@](C(O)(C)C)(O)[H])(=O)C |