| SpectraBase Compound ID | 8N3IE5XjXjs |
|---|---|
| InChI | InChI=1S/C20H26O3/c1-22-18-5-3-2-4-17(18)19(21)23-7-6-20-11-14-8-15(12-20)10-16(9-14)13-20/h2-5,14-16H,6-13H2,1H3/t14-,15+,16-,20+ |
| InChIKey | IFNXVXHTDVOPQW-DHCNJJTISA-N |
| Mol Weight | 314.43 g/mol |
| Molecular Formula | C20H26O3 |
| Exact Mass | 314.188195 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GrlQphwoo59 |
|---|---|
| Name | o-Anisic acid, 2-(1-adamantyl)ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 314.188194694 u |
| Formula | C20H26O3 |
| InChI | InChI=1S/C20H26O3/c1-22-18-5-3-2-4-17(18)19(21)23-7-6-20-11-14-8-15(12-20)10-16(9-14)13-20/h2-5,14-16H,6-13H2,1H3/t14-,15+,16-,20+ |
| InChIKey | IFNXVXHTDVOPQW-DHCNJJTISA-N |
| SMILES | C12(C[C@]3(C[C@@](C2)(C[C@@](C1)(C3)[H])[H])[H])CCOC(=O)C=1C(OC)=CC=CC1 |