| SpectraBase Compound ID | IEbs3HGFkCI |
|---|---|
| InChI | InChI=1S/C12H14O3/c1-10(13)7-8-12(14)15-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3 |
| InChIKey | KWQUVANYFZOCEA-UHFFFAOYSA-N |
| Mol Weight | 206.24 g/mol |
| Molecular Formula | C12H14O3 |
| Exact Mass | 206.094294 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | GeDmsMnlSsP |
|---|---|
| Name | Levulinic acid, benzyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 206.094294308 u |
| Formula | C12H14O3 |
| InChI | InChI=1S/C12H14O3/c1-10(13)7-8-12(14)15-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3 |
| InChIKey | KWQUVANYFZOCEA-UHFFFAOYSA-N |
| Molecular Weight | 206.241 g/mol |
| SMILES | C=1C(=CC=CC1)COC(CCC(C)=O)=O |
| Spectrum/Structure Validation Score (Raman) | 0.957665 |