| SpectraBase Compound ID | FH8myCbgkjY |
|---|---|
| InChI | InChI=1S/C13H16O5/c1-17-12-6-4-3-5-10(12)11(15)7-9(14)8-13(16)18-2/h3-6,11,15H,7-8H2,1-2H3 |
| InChIKey | GWIOVPMNUSDYIS-UHFFFAOYSA-N |
| Mol Weight | 252.27 g/mol |
| Molecular Formula | C13H16O5 |
| Exact Mass | 252.099774 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5CuGXmMshLq |
|---|---|
| Name | Benzenepentanoic acid, .delta.-hydroxy-2-methoxy-.beta.-oxo-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 252.099773610 u |
| Formula | C13H16O5 |
| InChI | InChI=1S/C13H16O5/c1-17-12-6-4-3-5-10(12)11(15)7-9(14)8-13(16)18-2/h3-6,11,15H,7-8H2,1-2H3 |
| InChIKey | GWIOVPMNUSDYIS-UHFFFAOYSA-N |
| Molecular Weight | 252.266 g/mol |
| SMILES | C=1(C(CC(CC(=O)OC)=O)O)C(OC)=CC=CC1 |