| SpectraBase Compound ID | KMN8lx289HS |
|---|---|
| InChI | InChI=1S/C21H38O4/c1-4-5-6-7-10-15-24-20(22)18-13-8-9-14-19(18)21(23)25-16-11-12-17(2)3/h17-19H,4-16H2,1-3H3 |
| InChIKey | XHROFWQSRSEREH-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 | kXlefx2ZMq |
|---|---|
| Name | 1,2-Cyclohexanedicarboxylic acid, heptyl isohexyl 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/c1-4-5-6-7-10-15-24-20(22)18-13-8-9-14-19(18)21(23)25-16-11-12-17(2)3/h17-19H,4-16H2,1-3H3 |
| InChIKey | XHROFWQSRSEREH-UHFFFAOYSA-N |
| Molecular Weight | 354.531 g/mol |
| SMILES | C(C1CCCCC1C(OCCCC(C)C)=O)(=O)OCCCCCCC |