| SpectraBase Compound ID | ISmeBSEdWKr |
|---|---|
| InChI | InChI=1S/C12H14O/c1-9-7-10(2)12(5-4-6-13)11(3)8-9/h4-8H,1-3H3/b5-4+ |
| InChIKey | PBSWKUAPPIGTBQ-SNAWJCMRSA-N |
| Mol Weight | 174.24 g/mol |
| Molecular Formula | C12H14O |
| Exact Mass | 174.104465 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9eH3oyYt3ep |
|---|---|
| Name | (E)-3-(2,4,6-Trimethylphenyl)-2-propenal |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 174.104465070 u |
| Formula | C12H14O |
| InChI | InChI=1S/C12H14O/c1-9-7-10(2)12(5-4-6-13)11(3)8-9/h4-8H,1-3H3/b5-4+ |
| InChIKey | PBSWKUAPPIGTBQ-SNAWJCMRSA-N |
| Molecular Weight | 174.243 g/mol |
| SMILES | C=1(C(=CC(=CC1C)C)C)\C=C\C=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.891601 |