| SpectraBase Compound ID | DhjlDOkyNEM |
|---|---|
| InChI | InChI=1S/C20H26O2/c1-12(2)18-13-6-9-16-19(3,4)11-10-17(22)20(16,5)14(13)7-8-15(18)21/h7-8,10-12,16,21H,6,9H2,1-5H3/t16-,20+/m0/s1 |
| InChIKey | JXBWBNLMYREQBQ-OXJNMPFZSA-N |
| Mol Weight | 298.43 g/mol |
| Molecular Formula | C20H26O2 |
| Exact Mass | 298.19328 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | C1xBSOzdvu8 |
|---|---|
| Name | Isototarolenone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 298.193280075 u |
| Formula | C20H26O2 |
| InChI | InChI=1S/C20H26O2/c1-12(2)18-13-6-9-16-19(3,4)11-10-17(22)20(16,5)14(13)7-8-15(18)21/h7-8,10-12,16,21H,6,9H2,1-5H3/t16-,20+/m0/s1 |
| InChIKey | JXBWBNLMYREQBQ-OXJNMPFZSA-N |
| SMILES | [C@]12(C=3C(=C(C(C)C)C(=CC3)O)CC[C@]1(C(C)(C)C=CC2=O)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.887569 |