| SpectraBase Compound ID | A0vyX5dGof1 |
|---|---|
| InChI | InChI=1S/C14H16O6/c1-2-7-19-13(16)9-18-10-14(17)20-12-6-4-3-5-11(12)8-15/h3-6,8H,2,7,9-10H2,1H3 |
| InChIKey | XUGQXIRHBIWZCA-UHFFFAOYSA-N |
| Mol Weight | 280.28 g/mol |
| Molecular Formula | C14H16O6 |
| Exact Mass | 280.094688 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9R1u8AALfiY |
|---|---|
| Name | Diglycolic acid, 2-formylphenyl propyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 280.094688229 u |
| Formula | C14H16O6 |
| InChI | InChI=1S/C14H16O6/c1-2-7-19-13(16)9-18-10-14(17)20-12-6-4-3-5-11(12)8-15/h3-6,8H,2,7,9-10H2,1H3 |
| InChIKey | XUGQXIRHBIWZCA-UHFFFAOYSA-N |
| SMILES | C(COCC(=O)OCCC)(=O)OC1=C(C=CC=C1)C=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.936569 |