| SpectraBase Compound ID | 1ix6nBDjAan |
|---|---|
| InChI | InChI=1S/C12H16O/c1-8(2)12(13)11-6-5-9(3)7-10(11)4/h5-8H,1-4H3 |
| InChIKey | WXTUTRMIGPHKKK-UHFFFAOYSA-N |
| Mol Weight | 176.26 g/mol |
| Molecular Formula | C12H16O |
| Exact Mass | 176.120115 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2yZZVoNFNiK |
|---|---|
| Name | 1-Propanone, 1-(2,4-dimethylphenyl)-2-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 176.120115134 u |
| Formula | C12H16O |
| InChI | InChI=1S/C12H16O/c1-8(2)12(13)11-6-5-9(3)7-10(11)4/h5-8H,1-4H3 |
| InChIKey | WXTUTRMIGPHKKK-UHFFFAOYSA-N |
| Molecular Weight | 176.259 g/mol |
| SMILES | CC1=CC(C)=C(C(C(C)C)=O)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.829181 |