| SpectraBase Compound ID | FnPcivk65Dx |
|---|---|
| InChI | InChI=1S/C12H22O2/c1-3-7-11(13-9-5-1)12-8-4-2-6-10-14-12/h11-12H,1-10H2 |
| InChIKey | MKRVGOUODSKPEN-UHFFFAOYSA-N |
| Mol Weight | 198.31 g/mol |
| Molecular Formula | C12H22O2 |
| Exact Mass | 198.16198 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4uMTs1Fyulz |
|---|---|
| Name | 2,2'-Bioxepane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 198.161979946 u |
| Formula | C12H22O2 |
| InChI | InChI=1S/C12H22O2/c1-3-7-11(13-9-5-1)12-8-4-2-6-10-14-12/h11-12H,1-10H2 |
| InChIKey | MKRVGOUODSKPEN-UHFFFAOYSA-N |
| Molecular Weight | 198.306 g/mol |
| SMILES | C1C(OCCCC1)C1CCCCCO1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.909586 |