| SpectraBase Compound ID | 67NYTNJW0LA |
|---|---|
| InChI | InChI=1S/C13H16O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3 |
| InChIKey | NZRZNJONGRRTNF-UHFFFAOYSA-N |
| Mol Weight | 220.27 g/mol |
| Molecular Formula | C13H16O3 |
| Exact Mass | 220.109944 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5733VLm0qQa |
|---|---|
| Name | Benzenepropanoic acid, .alpha.-ethyl-.beta.-oxo-, ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 220.109944372 u |
| Formula | C13H16O3 |
| InChI | InChI=1S/C13H16O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3 |
| InChIKey | NZRZNJONGRRTNF-UHFFFAOYSA-N |
| Molecular Weight | 220.268 g/mol |
| SMILES | C1=CC(=CC=C1)C(=O)C(CC)C(OCC)=O |