| SpectraBase Compound ID | 9EiMNUnUhZY |
|---|---|
| InChI | InChI=1S/C13H16/c1-5-6-7-13-11(3)8-10(2)9-12(13)4/h8-9H,7H2,1-4H3 |
| InChIKey | QWOFUWBUIJGARY-UHFFFAOYSA-N |
| Mol Weight | 172.27 g/mol |
| Molecular Formula | C13H16 |
| Exact Mass | 172.125201 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1d2v3vCbo7D |
|---|---|
| Name | 3'-Methyl-2-propargylmesitylene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.125200515 u |
| Formula | C13H16 |
| InChI | InChI=1S/C13H16/c1-5-6-7-13-11(3)8-10(2)9-12(13)4/h8-9H,7H2,1-4H3 |
| InChIKey | QWOFUWBUIJGARY-UHFFFAOYSA-N |
| Molecular Weight | 172.271 g/mol |
| SMILES | C1(=CC(=C(C(=C1)C)CC#CC)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.879318 |