| SpectraBase Compound ID | HecvELfASsh |
|---|---|
| InChI | InChI=1S/C13H12O4/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9/h3-8H,1-2H3 |
| InChIKey | GMOOBZIVAQBVQK-UHFFFAOYSA-N |
| Mol Weight | 232.23 g/mol |
| Molecular Formula | C13H12O4 |
| Exact Mass | 232.073559 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CMiZdRFibPp |
|---|---|
| Name | Benzylidenmeldrumsaeure |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 232.073558862 u |
| Formula | C13H12O4 |
| InChI | InChI=1S/C13H12O4/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9/h3-8H,1-2H3 |
| InChIKey | GMOOBZIVAQBVQK-UHFFFAOYSA-N |
| Molecular Weight | 232.235 g/mol |
| SMILES | C1(OC(OC(C1=CC=1C=CC=CC1)=O)(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.990185 |