| SpectraBase Compound ID | 4CwQ7cDpRNL |
|---|---|
| InChI | InChI=1S/C13H16O5/c1-3-17-12(14)8-16-9-13(15)18-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3 |
| InChIKey | QWIJAZAVVVPHBP-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 | 682sVIBPyrL |
|---|---|
| Name | Diglycolic acid, ethyl 2-methylphenyl 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/c1-3-17-12(14)8-16-9-13(15)18-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3 |
| InChIKey | QWIJAZAVVVPHBP-UHFFFAOYSA-N |
| Molecular Weight | 252.266 g/mol |
| SMILES | C(COCC(=O)OCC)(=O)OC1=C(C=CC=C1)C |