| SpectraBase Compound ID | LIyTRTTiHf1 |
|---|---|
| InChI | InChI=1S/C14H28O2/c1-5-8-13(9-6-2)14(15)16-11-7-10-12(3)4/h12-13H,5-11H2,1-4H3 |
| InChIKey | OORIVYUEAIAWIQ-UHFFFAOYSA-N |
| Mol Weight | 228.38 g/mol |
| Molecular Formula | C14H28O2 |
| Exact Mass | 228.20893 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7DgVr6kCyp0 |
|---|---|
| Name | Valproic acid, isohexyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 228.208930140 u |
| Formula | C14H28O2 |
| InChI | InChI=1S/C14H28O2/c1-5-8-13(9-6-2)14(15)16-11-7-10-12(3)4/h12-13H,5-11H2,1-4H3 |
| InChIKey | OORIVYUEAIAWIQ-UHFFFAOYSA-N |
| Molecular Weight | 228.376 g/mol |
| SMILES | C(=O)(OCCCC(C)C)C(CCC)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.92922 |