| SpectraBase Compound ID | AWNygXg2NU9 |
|---|---|
| InChI | InChI=1S/C9H18O2S/c1-3-4-5-7-11-9(10)6-8-12-2/h3-8H2,1-2H3 |
| InChIKey | VSCXQPTWKZWPQB-UHFFFAOYSA-N |
| Mol Weight | 190.3 g/mol |
| Molecular Formula | C9H18O2S |
| Exact Mass | 190.102751 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DqeAGN0mMFF |
|---|---|
| Name | Propanoic acid, 3-(methylthio)-, pentyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 190.102750992 u |
| Formula | C9H18O2S |
| InChI | InChI=1S/C9H18O2S/c1-3-4-5-7-11-9(10)6-8-12-2/h3-8H2,1-2H3 |
| InChIKey | VSCXQPTWKZWPQB-UHFFFAOYSA-N |
| Molecular Weight | 190.301 g/mol |
| SMILES | CSCCC(OCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.943987 |