| SpectraBase Compound ID | 4fUDuy3REGt |
|---|---|
| InChI | InChI=1S/C9H16O3/c1-4-5-8(3)12-9(11)6-7(2)10/h8H,4-6H2,1-3H3 |
| InChIKey | WWEDSTVSBCEXAD-UHFFFAOYSA-N |
| Mol Weight | 172.22 g/mol |
| Molecular Formula | C9H16O3 |
| Exact Mass | 172.109944 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5vCXXwzrfZv |
|---|---|
| Name | 1-Methylbutyl acetoacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.109944372 u |
| Formula | C9H16O3 |
| InChI | InChI=1S/C9H16O3/c1-4-5-8(3)12-9(11)6-7(2)10/h8H,4-6H2,1-3H3 |
| InChIKey | WWEDSTVSBCEXAD-UHFFFAOYSA-N |
| Molecular Weight | 172.224 g/mol |
| SMILES | CCCC(C)OC(=O)CC(=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.983011 |