| SpectraBase Compound ID | 2ggwfVnwoi4 |
|---|---|
| InChI | InChI=1S/C12H9F7O2/c1-7-3-2-4-8(5-7)6-21-9(20)10(13,14)11(15,16)12(17,18)19/h2-5H,6H2,1H3 |
| InChIKey | MKCYLHNAGYJSIY-UHFFFAOYSA-N |
| Mol Weight | 318.19 g/mol |
| Molecular Formula | C12H9F7O2 |
| Exact Mass | 318.049077 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1ttIz9RbJLz |
|---|---|
| Name | 3-Methylbenzyl alcohol, heptafluorobutyrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 318.049076669 u |
| Formula | C12H9F7O2 |
| InChI | InChI=1S/C12H9F7O2/c1-7-3-2-4-8(5-7)6-21-9(20)10(13,14)11(15,16)12(17,18)19/h2-5H,6H2,1H3 |
| InChIKey | MKCYLHNAGYJSIY-UHFFFAOYSA-N |
| Molecular Weight | 318.191 g/mol |
| SMILES | C1=C(C=CC=C1COC(=O)C(C(C(F)(F)F)(F)F)(F)F)C |