| SpectraBase Compound ID | 6MkdaXxxjV1 |
|---|---|
| InChI | InChI=1S/C12H13F3O/c1-2-3-7-11(16)9-5-4-6-10(8-9)12(13,14)15/h4-6,8H,2-3,7H2,1H3 |
| InChIKey | KBVQREWJMPESHT-UHFFFAOYSA-N |
| Mol Weight | 230.23 g/mol |
| Molecular Formula | C12H13F3O |
| Exact Mass | 230.09185 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | FC086ngMFFO |
|---|---|
| Name | 3'-(Trifluoromethyl)valerophenone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 230.091849527 u |
| Formula | C12H13F3O |
| InChI | InChI=1S/C12H13F3O/c1-2-3-7-11(16)9-5-4-6-10(8-9)12(13,14)15/h4-6,8H,2-3,7H2,1H3 |
| InChIKey | KBVQREWJMPESHT-UHFFFAOYSA-N |
| Molecular Weight | 230.230 g/mol |
| SMILES | C(F)(F)(F)C=1C=CC=C(C1)C(CCCC)=O |
| Spectrum/Structure Validation Score (Raman) | 0.770639 |