| SpectraBase Compound ID | 6461RUaOmpw |
|---|---|
| InChI | InChI=1S/C13H25ClO2/c1-12(2)11-13(15)16-10-8-6-4-3-5-7-9-14/h12H,3-11H2,1-2H3 |
| InChIKey | XJVIXTJLJWCUQN-UHFFFAOYSA-N |
| Mol Weight | 248.79 g/mol |
| Molecular Formula | C13H25ClO2 |
| Exact Mass | 248.154308 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | EmmK9mlNC5o |
|---|---|
| Name | Isovaleric acid, 8-chlorooctyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 248.154307743 u |
| Formula | C13H25ClO2 |
| InChI | InChI=1S/C13H25ClO2/c1-12(2)11-13(15)16-10-8-6-4-3-5-7-9-14/h12H,3-11H2,1-2H3 |
| InChIKey | XJVIXTJLJWCUQN-UHFFFAOYSA-N |
| Molecular Weight | 248.794 g/mol |
| SMILES | CC(CC(=O)OCCCCCCCCCl)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.976033 |