| SpectraBase Compound ID | K6VQBcMgNB6 |
|---|---|
| InChI | InChI=1S/C12H22O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h11H,2-10H2,1H3 |
| InChIKey | UMFJXFOZUPARGN-UHFFFAOYSA-N |
| Mol Weight | 198.31 g/mol |
| Molecular Formula | C12H22O2 |
| Exact Mass | 198.16198 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KobGgeAwH9 |
|---|---|
| Name | Cyclohexaneacetic acid, butyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 198.161979946 u |
| Formula | C12H22O2 |
| InChI | InChI=1S/C12H22O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h11H,2-10H2,1H3 |
| InChIKey | UMFJXFOZUPARGN-UHFFFAOYSA-N |
| Molecular Weight | 198.306 g/mol |
| SMILES | C(CC1CCCCC1)(OCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.951328 |