| SpectraBase Compound ID | 3Thw3jKKV8S |
|---|---|
| InChI | InChI=1S/C9H15F3O2/c1-7(2)4-3-5-8(13)14-6-9(10,11)12/h7H,3-6H2,1-2H3 |
| InChIKey | PBPJGOUWMNRMCR-UHFFFAOYSA-N |
| Mol Weight | 212.21 g/mol |
| Molecular Formula | C9H15F3O2 |
| Exact Mass | 212.102414 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 248nXYl8BUD |
|---|---|
| Name | 5-Methylhexanoic acid, 2,2,2-trifluoroethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 212.102414210 u |
| Formula | C9H15F3O2 |
| InChI | InChI=1S/C9H15F3O2/c1-7(2)4-3-5-8(13)14-6-9(10,11)12/h7H,3-6H2,1-2H3 |
| InChIKey | PBPJGOUWMNRMCR-UHFFFAOYSA-N |
| Molecular Weight | 212.212 g/mol |
| SMILES | C(CCC(OCC(F)(F)F)=O)C(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.874901 |