| SpectraBase Compound ID | 3J5NhRJbZAB |
|---|---|
| InChI | InChI=1S/C13H16O3/c1-8-5-9(2)13(10(3)6-8)16-12(15)7-11(4)14/h5-6H,7H2,1-4H3 |
| InChIKey | QYPYNMGFVAIEPT-UHFFFAOYSA-N |
| Mol Weight | 220.27 g/mol |
| Molecular Formula | C13H16O3 |
| Exact Mass | 220.109944 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | Fz3Ye8TN8vZ |
|---|---|
| Name | Acetoacetic acid, mesityl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 220.109944372 u |
| Formula | C13H16O3 |
| InChI | InChI=1S/C13H16O3/c1-8-5-9(2)13(10(3)6-8)16-12(15)7-11(4)14/h5-6H,7H2,1-4H3 |
| InChIKey | QYPYNMGFVAIEPT-UHFFFAOYSA-N |
| Molecular Weight | 220.268 g/mol |
| SMILES | C1=C(C(=C(C=C1C)C)OC(CC(C)=O)=O)C |
| Spectrum/Structure Validation Score (Raman) | 0.966147 |