| SpectraBase Compound ID | BkisdAkgzKD |
|---|---|
| InChI | InChI=1S/C8H14O3/c1-4-11-8(10)6(2)5-7(3)9/h6H,4-5H2,1-3H3 |
| InChIKey | KDAUHJMEXOZJRQ-UHFFFAOYSA-N |
| Mol Weight | 158.2 g/mol |
| Molecular Formula | C8H14O3 |
| Exact Mass | 158.094294 g/mol |
Vapor Phase (Gas) Infrared Spectrum
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | LpTVyJyIZr0 |
|---|---|
| Name | Pentanoic acid, 2-methyl-4-oxo-, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 158.094294308 u |
| Formula | C8H14O3 |
| InChI | InChI=1S/C8H14O3/c1-4-11-8(10)6(2)5-7(3)9/h6H,4-5H2,1-3H3 |
| InChIKey | KDAUHJMEXOZJRQ-UHFFFAOYSA-N |
| Molecular Weight | 158.197 g/mol |
| SMILES | C(C(CC(C)=O)C)(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.958009 |