| SpectraBase Spectrum ID |
K596Khlwscy |
| Name |
1,2-Pyran-2-one-5-carboxylic acid, 3,4-dimethyl-, methyl(ester) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
182.057908798 u |
| Formula |
C9H10O4 |
| InChI |
InChI=1S/C9H10O4/c1-5-6(2)8(10)13-4-7(5)9(11)12-3/h4H,1-3H3 |
| InChIKey |
JPQDMPMMXRUDNE-UHFFFAOYSA-N |
| Molecular Weight |
182.175 g/mol |
| SMILES |
COC(=O)C=1C(C)=C(C)C(=O)OC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.860094 |
