| SpectraBase Compound ID | 5JgDf9XxVmZ |
|---|---|
| InChI | InChI=1S/C17H28O4/c1-13(2)7-6-12-20-16(18)10-11-17(19)21-15-9-5-4-8-14(15)3/h10-11,13-15H,4-9,12H2,1-3H3/b11-10+ |
| InChIKey | MRKJBTWBKUFDTA-ZHACJKMWSA-N |
| Mol Weight | 296.41 g/mol |
| Molecular Formula | C17H28O4 |
| Exact Mass | 296.198759 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FpKDeSm2IDB |
|---|---|
| Name | Fumaric acid, isohexyl 2-methylcyclohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 296.198759378 u |
| Formula | C17H28O4 |
| InChI | InChI=1S/C17H28O4/c1-13(2)7-6-12-20-16(18)10-11-17(19)21-15-9-5-4-8-14(15)3/h10-11,13-15H,4-9,12H2,1-3H3/b11-10+ |
| InChIKey | MRKJBTWBKUFDTA-ZHACJKMWSA-N |
| Molecular Weight | 296.407 g/mol |
| SMILES | CC1C(CCCC1)OC(\C=C\C(OCCCC(C)C)=O)=O |