| SpectraBase Compound ID | EBS89r99eUK |
|---|---|
| InChI | InChI=1S/C7H12O3/c1-4-6(8)5(2)7(9)10-3/h5H,4H2,1-3H3 |
| InChIKey | AVNZOGNVFGETNQ-UHFFFAOYSA-N |
| Mol Weight | 144.17 g/mol |
| Molecular Formula | C7H12O3 |
| Exact Mass | 144.078644 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Lw3fCm03R74 |
|---|---|
| Name | Pentanoic acid, 2-methyl-3-oxo-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 144.078644243 u |
| Formula | C7H12O3 |
| InChI | InChI=1S/C7H12O3/c1-4-6(8)5(2)7(9)10-3/h5H,4H2,1-3H3 |
| InChIKey | AVNZOGNVFGETNQ-UHFFFAOYSA-N |
| SMILES | C(=O)(CC)C(C(=O)OC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.976876 |