| SpectraBase Compound ID | JJ6CiLeNInX |
|---|---|
| InChI | InChI=1S/C13H10O2/c1-2-15-13(14)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2H2,1H3 |
| InChIKey | TUWNLJTTWSDJHC-UHFFFAOYSA-N |
| Mol Weight | 198.22 g/mol |
| Molecular Formula | C13H10O2 |
| Exact Mass | 198.06808 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CYaLwJbTK2z |
|---|---|
| Name | Ethyl-5-phenylpenta-2,4-diynoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 198.068079560 u |
| Formula | C13H10O2 |
| InChI | InChI=1S/C13H10O2/c1-2-15-13(14)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2H2,1H3 |
| InChIKey | TUWNLJTTWSDJHC-UHFFFAOYSA-N |
| Molecular Weight | 198.221 g/mol |
| SMILES | CCOC(=O)C#CC#CC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.934739 |