| SpectraBase Compound ID | HDYCDjDCXtX |
|---|---|
| InChI | InChI=1S/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3 |
| InChIKey | ICIIMFRGWJJFIH-UHFFFAOYSA-N |
| Mol Weight | 204.27 g/mol |
| Molecular Formula | C13H16O2 |
| Exact Mass | 204.11503 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 28VjvnOcF3B |
|---|---|
| Name | Demethoxyencecalinol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 204.115029753 u |
| Formula | C13H16O2 |
| InChI | InChI=1S/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3 |
| InChIKey | ICIIMFRGWJJFIH-UHFFFAOYSA-N |
| Molecular Weight | 204.269 g/mol |
| SMILES | CC(O)C1=CC2=C(OC(C)(C)C=C2)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.882894 |