| SpectraBase Compound ID | FkeMCSkFH6V |
|---|---|
| InChI | InChI=1S/C13H16O3/c1-11(14)7-5-6-10-13(15)16-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3 |
| InChIKey | NTXHLCNEZRVTJK-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 | BX7xQMxX8rt |
|---|---|
| Name | Heptanoic acid, 6-oxo-, phenyl 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/c1-11(14)7-5-6-10-13(15)16-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3 |
| InChIKey | NTXHLCNEZRVTJK-UHFFFAOYSA-N |
| Molecular Weight | 220.268 g/mol |
| SMILES | C1=CC(OC(=O)CCCCC(C)=O)=CC=C1 |