| SpectraBase Compound ID | IrfyWFuVYO0 |
|---|---|
| InChI | InChI=1S/C20H34O2/c1-2-3-4-5-6-7-19(21)22-9-8-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18H,2-15H2,1H3/t16-,17+,18-,20+ |
| InChIKey | IKMJCZBRGYPZFH-LAGDQHSMSA-N |
| Mol Weight | 306.5 g/mol |
| Molecular Formula | C20H34O2 |
| Exact Mass | 306.25588 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5wgSNQUvkYy |
|---|---|
| Name | Octanoic acid, 2-(1-adamantyl)ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 306.255880333 u |
| Formula | C20H34O2 |
| InChI | InChI=1S/C20H34O2/c1-2-3-4-5-6-7-19(21)22-9-8-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18H,2-15H2,1H3/t16-,17+,18-,20+ |
| InChIKey | IKMJCZBRGYPZFH-LAGDQHSMSA-N |
| SMILES | [C@]12(CC3(C[C@](C2)(C[C@](C1)(C3)[H])[H])CCOC(=O)CCCCCCC)[H] |