| SpectraBase Compound ID | BAd2uhgGwWO |
|---|---|
| InChI | InChI=1S/C16H20O6/c1-3-4-9-21-15(18)10-20-11-16(19)22-14-8-6-5-7-13(14)12(2)17/h5-8H,3-4,9-11H2,1-2H3 |
| InChIKey | CTNVLYZEVOPPNW-UHFFFAOYSA-N |
| Mol Weight | 308.33 g/mol |
| Molecular Formula | C16H20O6 |
| Exact Mass | 308.125988 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | nReOe0smOj |
|---|---|
| Name | Diglycolic acid, 2-acetylphenyl butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 308.125988358 u |
| Formula | C16H20O6 |
| InChI | InChI=1S/C16H20O6/c1-3-4-9-21-15(18)10-20-11-16(19)22-14-8-6-5-7-13(14)12(2)17/h5-8H,3-4,9-11H2,1-2H3 |
| InChIKey | CTNVLYZEVOPPNW-UHFFFAOYSA-N |
| Molecular Weight | 308.330 g/mol |
| SMILES | C(COCC(=O)OCCCC)(=O)OC1=C(C=CC=C1)C(C)=O |