| SpectraBase Compound ID | ABtRq6RlErv |
|---|---|
| InChI | InChI=1S/C13H16/c1-4-5-6-7-13-9-8-11(2)10-12(13)3/h8-10H,6-7H2,1-3H3 |
| InChIKey | PTAGJYNQJNUAGJ-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 | AcuKnLp4Twb |
|---|---|
| Name | 5-(2',4'-Dimethylphenyl)-pent-2-yne |
| 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/c1-4-5-6-7-13-9-8-11(2)10-12(13)3/h8-10H,6-7H2,1-3H3 |
| InChIKey | PTAGJYNQJNUAGJ-UHFFFAOYSA-N |
| Molecular Weight | 172.271 g/mol |
| SMILES | C1=CC(=CC(=C1CCC#CC)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.817075 |