| SpectraBase Compound ID | DRx3o6lBmmI |
|---|---|
| InChI | InChI=1S/C9H14O4/c1-4-13-9(12)5-8(6(2)10)7(3)11/h8H,4-5H2,1-3H3 |
| InChIKey | NKGFIBABDQHCHZ-UHFFFAOYSA-N |
| Mol Weight | 186.21 g/mol |
| Molecular Formula | C9H14O4 |
| Exact Mass | 186.089209 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | H2k77j3SMlO |
|---|---|
| Name | Pentanoic acid, 3-acetyl-4-oxo-, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 186.089208927 u |
| Formula | C9H14O4 |
| InChI | InChI=1S/C9H14O4/c1-4-13-9(12)5-8(6(2)10)7(3)11/h8H,4-5H2,1-3H3 |
| InChIKey | NKGFIBABDQHCHZ-UHFFFAOYSA-N |
| Molecular Weight | 186.207 g/mol |
| SMILES | C(=O)(C)C(C(C)=O)CC(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.97408 |