| SpectraBase Compound ID | 2wu99qHXJNM |
|---|---|
| InChI | InChI=1S/C12H16O4/c13-11(15-9-3-1-4-9)7-8-12(14)16-10-5-2-6-10/h7-10H,1-6H2/b8-7+ |
| InChIKey | XUTPJWPXFLIRNL-BQYQJAHWSA-N |
| Mol Weight | 224.26 g/mol |
| Molecular Formula | C12H16O4 |
| Exact Mass | 224.104859 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 50w6Q54J8Up |
|---|---|
| Name | Fumaric acid, dicyclobutyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 224.104858991 u |
| Formula | C12H16O4 |
| InChI | InChI=1S/C12H16O4/c13-11(15-9-3-1-4-9)7-8-12(14)16-10-5-2-6-10/h7-10H,1-6H2/b8-7+ |
| InChIKey | XUTPJWPXFLIRNL-BQYQJAHWSA-N |
| Molecular Weight | 224.256 g/mol |
| SMILES | C1CC(C1)OC(\C=C\C(OC1CCC1)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.947989 |