| SpectraBase Compound ID | 9cm5ZkW6sH1 |
|---|---|
| InChI | InChI=1S/C17H13F5O2/c18-13-11(14(19)16(21)17(22)15(13)20)9-24-12(23)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2 |
| InChIKey | GTAXCXDMOWGOOO-UHFFFAOYSA-N |
| Mol Weight | 344.28 g/mol |
| Molecular Formula | C17H13F5O2 |
| Exact Mass | 344.08357 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I8CerEHkfyV |
|---|---|
| Name | Phenylbutyric acid, pfb |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 344.083570472 u |
| Formula | C17H13F5O2 |
| InChI | InChI=1S/C17H13F5O2/c18-13-11(14(19)16(21)17(22)15(13)20)9-24-12(23)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2 |
| InChIKey | GTAXCXDMOWGOOO-UHFFFAOYSA-N |
| Molecular Weight | 344.281 g/mol |
| SMILES | C1=CC(=CC=C1)CCCC(OCC1=C(C(=C(C(=C1F)F)F)F)F)=O |