| SpectraBase Compound ID | 5OZQLYvFEsk |
|---|---|
| InChI | InChI=1S/C7H8O3/c1-10-7(9)5-3-2-4-6-8/h6H,2,4H2,1H3 |
| InChIKey | JRXXEUZUAXNTFJ-UHFFFAOYSA-N |
| Mol Weight | 140.14 g/mol |
| Molecular Formula | C7H8O3 |
| Exact Mass | 140.047344 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IPRXQjUvTmU |
|---|---|
| Name | 6-Ketohex-2-ynoic acid methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 140.047344115 u |
| Formula | C7H8O3 |
| InChI | InChI=1S/C7H8O3/c1-10-7(9)5-3-2-4-6-8/h6H,2,4H2,1H3 |
| InChIKey | JRXXEUZUAXNTFJ-UHFFFAOYSA-N |
| Molecular Weight | 140.138 g/mol |
| SMILES | C(#CCCC=O)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.950575 |