| SpectraBase Compound ID | IU8JFN0pTwN |
|---|---|
| InChI | InChI=1S/C8H12O2S/c1-3-10-8(9)7-4-5-11-6(7)2/h3-5H2,1-2H3 |
| InChIKey | QXPUCLJLUPGDLK-UHFFFAOYSA-N |
| Mol Weight | 172.24 g/mol |
| Molecular Formula | C8H12O2S |
| Exact Mass | 172.055801 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | WGAnKcvNrD |
|---|---|
| Name | 5-Methyl-2,3-dihydrothiophene-4-carboxylic acid ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.055800798 u |
| Formula | C8H12O2S |
| InChI | InChI=1S/C8H12O2S/c1-3-10-8(9)7-4-5-11-6(7)2/h3-5H2,1-2H3 |
| InChIKey | QXPUCLJLUPGDLK-UHFFFAOYSA-N |
| Molecular Weight | 172.242 g/mol |
| SMILES | C1(=C(SCC1)C)C(=O)OCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.981936 |