| SpectraBase Compound ID | 3W5H1LV8VHL |
|---|---|
| InChI | InChI=1S/C12H14/c1-3-4-5-9-12-10-7-6-8-11(12)2/h6-8,10H,5,9H2,1-2H3 |
| InChIKey | NHBJCKPKPRMIBR-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 | JrUqWDL5yhO |
|---|---|
| Name | 5-(2'-Methylphenyl)-pent-2-yne |
| 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/c1-3-4-5-9-12-10-7-6-8-11(12)2/h6-8,10H,5,9H2,1-2H3 |
| InChIKey | NHBJCKPKPRMIBR-UHFFFAOYSA-N |
| Molecular Weight | 158.244 g/mol |
| SMILES | C1=CC=CC(=C1CCC#CC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.865346 |