| SpectraBase Compound ID | 6V7bOMLP68V |
|---|---|
| InChI | InChI=1S/C21H36O4/c1-3-4-5-10-15-24-20(22)17-12-7-8-13-18(17)21(23)25-19-14-9-6-11-16(19)2/h16-19H,3-15H2,1-2H3 |
| InChIKey | PHLSWPQPIQIRCK-UHFFFAOYSA-N |
| Mol Weight | 352.5 g/mol |
| Molecular Formula | C21H36O4 |
| Exact Mass | 352.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Fr2jC3p30Vg |
|---|---|
| Name | 1,2-Cyclohexanedicarboxylic acid, hexyl 2-methylcyclohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 352.261359635 u |
| Formula | C21H36O4 |
| InChI | InChI=1S/C21H36O4/c1-3-4-5-10-15-24-20(22)17-12-7-8-13-18(17)21(23)25-19-14-9-6-11-16(19)2/h16-19H,3-15H2,1-2H3 |
| InChIKey | PHLSWPQPIQIRCK-UHFFFAOYSA-N |
| Molecular Weight | 352.515 g/mol |
| SMILES | CCCCCCOC(C1C(C(=O)OC2C(CCCC2)C)CCCC1)=O |