| SpectraBase Compound ID | IVu7rLulOfU |
|---|---|
| InChI | InChI=1S/C12H20O4/c1-3-5-6-7-10(13)9-11(14)12(15)16-8-4-2/h3-9H2,1-2H3 |
| InChIKey | FYWBAVNFAQXQBI-UHFFFAOYSA-N |
| Mol Weight | 228.29 g/mol |
| Molecular Formula | C12H20O4 |
| Exact Mass | 228.136159 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | IWtla8trTnr |
|---|---|
| Name | 2,4-Dioxononanoic acid, propyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 228.136159120 u |
| Formula | C12H20O4 |
| InChI | InChI=1S/C12H20O4/c1-3-5-6-7-10(13)9-11(14)12(15)16-8-4-2/h3-9H2,1-2H3 |
| InChIKey | FYWBAVNFAQXQBI-UHFFFAOYSA-N |
| Molecular Weight | 228.288 g/mol |
| SMILES | C(=O)(CCCCC)CC(=O)C(=O)OCCC |
| Spectrum/Structure Validation Score (Raman) | 0.984676 |