| SpectraBase Compound ID | I0MohnYjjlZ |
|---|---|
| InChI | InChI=1S/C15H20O3/c1-3-5-11-13(15(17)18-4-2)14(16)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3 |
| InChIKey | PRTRNADIOWYQGB-UHFFFAOYSA-N |
| Mol Weight | 248.32 g/mol |
| Molecular Formula | C15H20O3 |
| Exact Mass | 248.141245 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JXo9JBJU6IG |
|---|---|
| Name | Benzenepropanoic acid, .alpha.-butyl-.beta.-oxo-, ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 248.141244501 u |
| Formula | C15H20O3 |
| InChI | InChI=1S/C15H20O3/c1-3-5-11-13(15(17)18-4-2)14(16)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3 |
| InChIKey | PRTRNADIOWYQGB-UHFFFAOYSA-N |
| Molecular Weight | 248.322 g/mol |
| SMILES | C(C(=O)C1=CC=CC=C1)(C(OCC)=O)CCCC |