![[1,1'-Bicyclopropyl]-2-octanoic acid, 2'-hexyl-, methyl ester](/api/spectrum/LBGWujgim3d/structure.png?h=300&w=458 "[1,1'-Bicyclopropyl]-2-octanoic acid, 2'-hexyl-, methyl ester")
| SpectraBase Compound ID | 9bDu4AoXgt5 |
|---|---|
| InChI | InChI=1S/C21H38O2/c1-3-4-5-9-12-17-15-19(17)20-16-18(20)13-10-7-6-8-11-14-21(22)23-2/h17-20H,3-16H2,1-2H3 |
| InChIKey | BNXIGQHDTCPKMN-UHFFFAOYSA-N |
| Mol Weight | 322.5 g/mol |
| Molecular Formula | C21H38O2 |
| Exact Mass | 322.28718 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LBGWujgim3d |
|---|---|
| Name | [1,1'-Bicyclopropyl]-2-octanoic acid, 2'-hexyl-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 322.287180462 u |
| Formula | C21H38O2 |
| InChI | InChI=1S/C21H38O2/c1-3-4-5-9-12-17-15-19(17)20-16-18(20)13-10-7-6-8-11-14-21(22)23-2/h17-20H,3-16H2,1-2H3 |
| InChIKey | BNXIGQHDTCPKMN-UHFFFAOYSA-N |
| Molecular Weight | 322.533 g/mol |
| SMILES | C(CCCCCCC(OC)=O)C1C(C2C(CCCCCC)C2)C1 |