| SpectraBase Compound ID | 5WaUdz2w6f6 |
|---|---|
| InChI | InChI=1S/C7H8/c1-3-5-7-6-4-2/h3-4H,1-2,5H2 |
| InChIKey | PNMYNXREEKCUGV-UHFFFAOYSA-N |
| Mol Weight | 92.14 g/mol |
| Molecular Formula | C7H8 |
| Exact Mass | 92.0626 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4na134DaPJR |
|---|---|
| Name | 1,6-Heptadien-3-yne |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 92.062600258 u |
| Formula | C7H8 |
| InChI | InChI=1S/C7H8/c1-3-5-7-6-4-2/h3-4H,1-2,5H2 |
| InChIKey | PNMYNXREEKCUGV-UHFFFAOYSA-N |
| Molecular Weight | 92.141 g/mol |
| SMILES | C=CC#CCC=C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.942312 |