| SpectraBase Compound ID | EQBzuQOCFY6 |
|---|---|
| InChI | InChI=1S/C25H34O4/c1-2-3-4-5-8-11-28-24(26)21-9-6-7-10-22(21)25(27)29-23-19-13-17-12-18(15-19)16-20(23)14-17/h6-7,9-10,17-20,23H,2-5,8,11-16H2,1H3/t17-,18+,19-,20+,23- |
| InChIKey | OQJGMIAVAMPQDB-OMUWMHQESA-N |
| Mol Weight | 398.5 g/mol |
| Molecular Formula | C25H34O4 |
| Exact Mass | 398.24571 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6bgmuCqWB40 |
|---|---|
| Name | Phthalic acid, 2-adamantyl heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.245709571 u |
| Formula | C25H34O4 |
| InChI | InChI=1S/C25H34O4/c1-2-3-4-5-8-11-28-24(26)21-9-6-7-10-22(21)25(27)29-23-19-13-17-12-18(15-19)16-20(23)14-17/h6-7,9-10,17-20,23H,2-5,8,11-16H2,1H3/t17-,18+,19-,20+,23- |
| InChIKey | OQJGMIAVAMPQDB-OMUWMHQESA-N |
| Molecular Weight | 398.543 g/mol |
| SMILES | CCCCCCCOC(C1=C(C(OC2[C@]3(C[C@]4(C[C@@]2(C[C@@](C3)(C4)[H])[H])[H])[H])=O)C=CC=C1)=O |