| SpectraBase Compound ID | 6MyiUHmT0tC |
|---|---|
| InChI | InChI=1S/C7H8O/c1-2-3-4-5-6-7-8/h5-7H,2H2,1H3/b6-5+ |
| InChIKey | PQEGCSHZLIDVNJ-AATRIKPKSA-N |
| Mol Weight | 108.14 g/mol |
| Molecular Formula | C7H8O |
| Exact Mass | 108.057515 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1429Gvh7piv |
|---|---|
| Name | (E)-2-Hepten-4-yn-1-ale |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 108.057514877 u |
| Formula | C7H8O |
| InChI | InChI=1S/C7H8O/c1-2-3-4-5-6-7-8/h5-7H,2H2,1H3/b6-5+ |
| InChIKey | PQEGCSHZLIDVNJ-AATRIKPKSA-N |
| Molecular Weight | 108.140 g/mol |
| SMILES | C(=O)\C=C\C#CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.924091 |