| SpectraBase Compound ID | 2ohLukP2xpK |
|---|---|
| InChI | InChI=1S/C6H8O4/c1-10-6(9)4-5(8)2-3-7/h3H,2,4H2,1H3 |
| InChIKey | NZOZKLSVSHBECX-UHFFFAOYSA-N |
| Mol Weight | 144.13 g/mol |
| Molecular Formula | C6H8O4 |
| Exact Mass | 144.042259 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Az0WLc2F413 |
|---|---|
| Name | Pentanoic acid, 3,5-dioxo-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 144.042258734 u |
| Formula | C6H8O4 |
| InChI | InChI=1S/C6H8O4/c1-10-6(9)4-5(8)2-3-7/h3H,2,4H2,1H3 |
| InChIKey | NZOZKLSVSHBECX-UHFFFAOYSA-N |
| Molecular Weight | 144.126 g/mol |
| SMILES | C(=O)CC(CC(OC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.92924 |