| SpectraBase Compound ID | JELlsvJIyiq |
|---|---|
| InChI | InChI=1S/C6H9IO3/c1-5(8)4-6(9)10-3-2-7/h2-4H2,1H3 |
| InChIKey | QWRWRDOTOPLUPN-UHFFFAOYSA-N |
| Mol Weight | 256.04 g/mol |
| Molecular Formula | C6H9IO3 |
| Exact Mass | 255.959639 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7H9o7DYXHcO |
|---|---|
| Name | 3-Oxobutyric acid, 2-iodoethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 255.959639147 u |
| Formula | C6H9IO3 |
| InChI | InChI=1S/C6H9IO3/c1-5(8)4-6(9)10-3-2-7/h2-4H2,1H3 |
| InChIKey | QWRWRDOTOPLUPN-UHFFFAOYSA-N |
| Molecular Weight | 256.039 g/mol |
| SMILES | CC(CC(OCCI)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.830327 |