| SpectraBase Compound ID | 9Pyu3S4UGKy |
|---|---|
| InChI | InChI=1S/C13H20O5/c1-17-12(15)10(13(16)18-2)8-9-6-4-3-5-7-11(9)14/h9-10H,3-8H2,1-2H3 |
| InChIKey | TZEZAVHNIMOIQQ-UHFFFAOYSA-N |
| Mol Weight | 256.3 g/mol |
| Molecular Formula | C13H20O5 |
| Exact Mass | 256.131074 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KBKH7pAqqIi |
|---|---|
| Name | Malonic acid, 2-(2-oxocycloheptyl)methyl-, dimethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 256.131073739 u |
| Formula | C13H20O5 |
| InChI | InChI=1S/C13H20O5/c1-17-12(15)10(13(16)18-2)8-9-6-4-3-5-7-11(9)14/h9-10H,3-8H2,1-2H3 |
| InChIKey | TZEZAVHNIMOIQQ-UHFFFAOYSA-N |
| Molecular Weight | 256.298 g/mol |
| SMILES | C1(=O)C(CC(C(=O)OC)C(=O)OC)CCCCC1 |