| SpectraBase Compound ID | FKHfLi8hmQa |
|---|---|
| InChI | InChI=1S/C12H12O5/c1-16-11(14)9(12(15)17-2)10(13)8-6-4-3-5-7-8/h3-7,9H,1-2H3 |
| InChIKey | MSPBDOIUNJDTJR-UHFFFAOYSA-N |
| Mol Weight | 236.22 g/mol |
| Molecular Formula | C12H12O5 |
| Exact Mass | 236.068473 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | OqsBef1Oa1 |
|---|---|
| Name | Dimethyl benzoylmalonate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 236.068473481 u |
| Formula | C12H12O5 |
| InChI | InChI=1S/C12H12O5/c1-16-11(14)9(12(15)17-2)10(13)8-6-4-3-5-7-8/h3-7,9H,1-2H3 |
| InChIKey | MSPBDOIUNJDTJR-UHFFFAOYSA-N |
| Molecular Weight | 236.223 g/mol |
| SMILES | C(C(C(=O)OC)C(C=1C=CC=CC1)=O)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.990716 |