| SpectraBase Compound ID | GtgsUzNDhv |
|---|---|
| InChI | InChI=1S/C21H34O2/c1-15-7-6-8-16(2)13-18(14-22)21-19(3,4)17(10-9-15)11-12-20(21,5)23-21/h8-9,17-18,22H,6-7,10-14H2,1-5H3/b15-9+,16-8+/t17-,18+,20-,21+/m0/s1 |
| InChIKey | FNPDBDIMRRKSRE-YFPFAYPGSA-N |
| Mol Weight | 318.5 g/mol |
| Molecular Formula | C21H34O2 |
| Exact Mass | 318.25588 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3XfC6VmSNcM |
|---|---|
| Name | 3,3A-Epoxy-4-hydroxymethylverticillene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 318.255880333 u |
| Formula | C21H34O2 |
| InChI | InChI=1S/C21H34O2/c1-15-7-6-8-16(2)13-18(14-22)21-19(3,4)17(10-9-15)11-12-20(21,5)23-21/h8-9,17-18,22H,6-7,10-14H2,1-5H3/b15-9+,16-8+/t17-,18+,20-,21+/m0/s1 |
| InChIKey | FNPDBDIMRRKSRE-YFPFAYPGSA-N |
| Molecular Weight | 318.501 g/mol |
| SMILES | [C@@]123[C@@](CC[C@@](C3(C)C)(C\C=C/(C)CC\C=C\(C[C@@]1(CO)[H])C)[H])(C)O2 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.975168 |