| SpectraBase Compound ID | JUPew3mB9jv |
|---|---|
| InChI | InChI=1S/C13H22O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9,14H,5-8H2,1-4H3 |
| InChIKey | LRNWFLMFSNKFEW-UHFFFAOYSA-N |
| Mol Weight | 210.32 g/mol |
| Molecular Formula | C13H22O2 |
| Exact Mass | 210.16198 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3T1fcHGjN2K |
|---|---|
| Name | 9-Hydroxytheaspiran A |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 210.161979946 u |
| Formula | C13H22O2 |
| InChI | InChI=1S/C13H22O2/c1-9-5-8-13(15-9)10(2)11(14)6-7-12(13,3)4/h9,14H,5-8H2,1-4H3 |
| InChIKey | LRNWFLMFSNKFEW-UHFFFAOYSA-N |
| Molecular Weight | 210.317 g/mol |
| SMILES | C12(C(=C(O)CCC2(C)C)C)OC(C)CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.948117 |