| SpectraBase Compound ID | KWyAaMPUeRc |
|---|---|
| InChI | InChI=1S/C21H38O4/c1-5-7-8-9-12-15-24-20(22)17-13-10-11-14-18(17)21(23)25-19(6-2)16(3)4/h16-19H,5-15H2,1-4H3 |
| InChIKey | FANMCFKLQGEBMK-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 | FzyC0ns7BJB |
|---|---|
| Name | 1,2-Cyclohexanedicarboxylic acid, heptyl 2-methylpent-3-yl 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/c1-5-7-8-9-12-15-24-20(22)17-13-10-11-14-18(17)21(23)25-19(6-2)16(3)4/h16-19H,5-15H2,1-4H3 |
| InChIKey | FANMCFKLQGEBMK-UHFFFAOYSA-N |
| Molecular Weight | 354.531 g/mol |
| SMILES | C(C1CCCCC1C(OCCCCCCC)=O)(=O)OC(C(C)C)CC |