| SpectraBase Compound ID | BovIxmyi6P6 |
|---|---|
| InChI | InChI=1S/C12H20O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3 |
| InChIKey | RYMWIDNPMDLHRP-UHFFFAOYSA-N |
| Mol Weight | 196.29 g/mol |
| Molecular Formula | C12H20O2 |
| Exact Mass | 196.14633 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3ResPKbe9VK |
|---|---|
| Name | 3-Thujanol, acetate (isomer) |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 196.146329882 u |
| Formula | C12H20O2 |
| InChI | InChI=1S/C12H20O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3 |
| InChIKey | RYMWIDNPMDLHRP-UHFFFAOYSA-N |
| Molecular Weight | 196.290 g/mol |
| SMILES | C12CC2(CC(C1C)OC(=O)C)C(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.959037 |