| SpectraBase Compound ID | LpHhTKTPC8U |
|---|---|
| InChI | InChI=1S/C11H12O3/c1-6-3-4-9(12)10-8(6)5-7(2)14-11(10)13/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1 |
| InChIKey | YETSBBYQOFXYGV-SSDOTTSWSA-N |
| Mol Weight | 192.21 g/mol |
| Molecular Formula | C11H12O3 |
| Exact Mass | 192.078644 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JGsry8QBZoT |
|---|---|
| Name | 5-Methyl-mellein |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 192.078644243 u |
| Formula | C11H12O3 |
| InChI | InChI=1S/C11H12O3/c1-6-3-4-9(12)10-8(6)5-7(2)14-11(10)13/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1 |
| InChIKey | YETSBBYQOFXYGV-SSDOTTSWSA-N |
| Molecular Weight | 192.214 g/mol |
| SMILES | C1(O[C@@](CC2=C(C=CC(=C12)O)C)(C)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.971415 |