| SpectraBase Compound ID | 4P6N7f4WV1M |
|---|---|
| InChI | InChI=1S/C12H14/c1-5-6-12-10(3)7-9(2)8-11(12)4/h7-8H,1-4H3 |
| InChIKey | WHWIPGBVNAXTRA-UHFFFAOYSA-N |
| Mol Weight | 158.24 g/mol |
| Molecular Formula | C12H14 |
| Exact Mass | 158.10955 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | EOEAMmKCBJu |
|---|---|
| Name | 1,3,5-Trimethyl-2-(prop-1-ynyl)benzene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 158.109550451 u |
| Formula | C12H14 |
| InChI | InChI=1S/C12H14/c1-5-6-12-10(3)7-9(2)8-11(12)4/h7-8H,1-4H3 |
| InChIKey | WHWIPGBVNAXTRA-UHFFFAOYSA-N |
| Molecular Weight | 158.244 g/mol |
| SMILES | C=1C(=CC(=C(C#CC)C1C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.867426 |