| SpectraBase Compound ID | 1mBebRijSKU |
|---|---|
| InChI | InChI=1S/C16H14O4/c17-15(18)14(13-9-5-2-6-10-13)16(19)20-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18) |
| InChIKey | QSBAHMROFICXDC-UHFFFAOYSA-N |
| Mol Weight | 270.28 g/mol |
| Molecular Formula | C16H14O4 |
| Exact Mass | 270.089209 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BcrpDaJWhRt |
|---|---|
| Name | Phenylmalonic acid monobenzyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 270.089208927 u |
| Formula | C16H14O4 |
| InChI | InChI=1S/C16H14O4/c17-15(18)14(13-9-5-2-6-10-13)16(19)20-11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18) |
| InChIKey | QSBAHMROFICXDC-UHFFFAOYSA-N |
| SMILES | C1(=CC=CC=C1)C(C(OCC1=CC=CC=C1)=O)C(O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.96851 |