| SpectraBase Compound ID | JG2eilUpqbz |
|---|---|
| InChI | InChI=1S/C21H22O4/c1-3-25-21(24)19(20(23)17-12-8-5-9-13-17)18(14-15(2)22)16-10-6-4-7-11-16/h4-13,18-19H,3,14H2,1-2H3 |
| InChIKey | QEQIPAVOHCBIFX-UHFFFAOYSA-N |
| Mol Weight | 338.4 g/mol |
| Molecular Formula | C21H22O4 |
| Exact Mass | 338.151809 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CDo48whwmIW |
|---|---|
| Name | Ethyl 2-benzoyl-5-oxo-3-phenylhexanoate isomer |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 338.151809184 u |
| Formula | C21H22O4 |
| InChI | InChI=1S/C21H22O4/c1-3-25-21(24)19(20(23)17-12-8-5-9-13-17)18(14-15(2)22)16-10-6-4-7-11-16/h4-13,18-19H,3,14H2,1-2H3 |
| InChIKey | QEQIPAVOHCBIFX-UHFFFAOYSA-N |
| Molecular Weight | 338.403 g/mol |
| SMILES | C(C(CC(=O)C)C1=CC=CC=C1)(C(=O)C1=CC=CC=C1)C(=O)OCC |