| SpectraBase Compound ID | 4EqGP1eEIzu |
|---|---|
| InChI | InChI=1S/C13H16/c1-5-6-11-7-9-12(10-8-11)13(2,3)4/h7-10H,1-4H3 |
| InChIKey | ZGLFTAQYCWSIMV-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 | 4lo5OgY80kb |
|---|---|
| Name | 1-Tert-butyl-4-(prop-1-ynyl)benzene |
| 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/c1-5-6-11-7-9-12(10-8-11)13(2,3)4/h7-10H,1-4H3 |
| InChIKey | ZGLFTAQYCWSIMV-UHFFFAOYSA-N |
| Molecular Weight | 172.271 g/mol |
| SMILES | C(C)(C)(C=1C=CC(C#CC)=CC1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.902463 |