| SpectraBase Compound ID | Hsnr1qMIYaO |
|---|---|
| InChI | InChI=1S/C21H38O4/c1-4-6-7-8-9-12-15-24-20(22)18-13-10-11-14-19(18)21(23)25-16-17(3)5-2/h17-19H,4-16H2,1-3H3 |
| InChIKey | HFJKDRYEXHOQFZ-UHFFFAOYSA-N |
| Mol Weight | 354.5 g/mol |
| Molecular Formula | C21H38O4 |
| Exact Mass | 354.27701 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JqiJY0Y0EvR |
|---|---|
| Name | 1,2-Cyclohexanedicarboxylic acid, 2-methylbutyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 354.277009700 u |
| Formula | C21H38O4 |
| InChI | InChI=1S/C21H38O4/c1-4-6-7-8-9-12-15-24-20(22)18-13-10-11-14-19(18)21(23)25-16-17(3)5-2/h17-19H,4-16H2,1-3H3 |
| InChIKey | HFJKDRYEXHOQFZ-UHFFFAOYSA-N |
| Molecular Weight | 354.531 g/mol |
| SMILES | CCCCCCCCOC(C1C(C(=O)OCC(CC)C)CCCC1)=O |