| SpectraBase Compound ID | 55R2Qa4Lt10 |
|---|---|
| InChI | InChI=1S/C11H12O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6H,7H2,1-2H3 |
| InChIKey | QJRMUROMTUDYAH-UHFFFAOYSA-N |
| Mol Weight | 176.21 g/mol |
| Molecular Formula | C11H12O2 |
| Exact Mass | 176.08373 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FxP8HXPygBa |
|---|---|
| Name | 4-Methylbenzoylacetone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 176.083729624 u |
| Formula | C11H12O2 |
| InChI | InChI=1S/C11H12O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6H,7H2,1-2H3 |
| InChIKey | QJRMUROMTUDYAH-UHFFFAOYSA-N |
| Molecular Weight | 176.215 g/mol |
| SMILES | C1=CC(C)=CC=C1C(=O)CC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.923561 |