| SpectraBase Compound ID | 4Vy0q047pzQ |
|---|---|
| InChI | InChI=1S/C8H14O2S/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3 |
| InChIKey | DZAGQELYBSGGJQ-UHFFFAOYSA-N |
| Mol Weight | 174.26 g/mol |
| Molecular Formula | C8H14O2S |
| Exact Mass | 174.071451 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | EdxtG5S02eE |
|---|---|
| Name | Butanethioic acid, 3-oxo-, S-butyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 174.071450863 u |
| Formula | C8H14O2S |
| InChI | InChI=1S/C8H14O2S/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3 |
| InChIKey | DZAGQELYBSGGJQ-UHFFFAOYSA-N |
| Molecular Weight | 174.258 g/mol |
| SMILES | C(SCCCC)(CC(C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.947104 |