| SpectraBase Compound ID | KDk0jD0Pbkq |
|---|---|
| InChI | InChI=1S/C15H20O5/c1-2-19-14(16)11-18-12-15(17)20-10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3 |
| InChIKey | BWTDHSIPMPDHEY-UHFFFAOYSA-N |
| Mol Weight | 280.32 g/mol |
| Molecular Formula | C15H20O5 |
| Exact Mass | 280.131074 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 14qZ9FKY5se |
|---|---|
| Name | Diglycolic acid, ethyl 3-phenylpropyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 280.131073739 u |
| Formula | C15H20O5 |
| InChI | InChI=1S/C15H20O5/c1-2-19-14(16)11-18-12-15(17)20-10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3 |
| InChIKey | BWTDHSIPMPDHEY-UHFFFAOYSA-N |
| SMILES | C(COCC(=O)OCC)(=O)OCCCC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.935346 |