| SpectraBase Compound ID | 525Y6b768V9 |
|---|---|
| InChI | InChI=1S/C10H10O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
| InChIKey | KAOSFPBSWNREAY-UHFFFAOYSA-N |
| Mol Weight | 178.19 g/mol |
| Molecular Formula | C10H10O3 |
| Exact Mass | 178.062994 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | D4ZDEdD9gi3 |
|---|---|
| Name | Benzenepropanoic acid, .alpha.-oxo-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.062994179 u |
| Formula | C10H10O3 |
| InChI | InChI=1S/C10H10O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
| InChIKey | KAOSFPBSWNREAY-UHFFFAOYSA-N |
| Molecular Weight | 178.187 g/mol |
| SMILES | C(CC1=CC=CC=C1)(C(OC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.978049 |