| SpectraBase Compound ID | 8SM9b6Mr0Xc |
|---|---|
| InChI | InChI=1S/C9H16OS/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+ |
| InChIKey | FCLRSLXQHQQACT-BQYQJAHWSA-N |
| Mol Weight | 172.29 g/mol |
| Molecular Formula | C9H16OS |
| Exact Mass | 172.092186 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Iff2AGw7IOG |
|---|---|
| Name | 2-Octenethioic acid, S-methyl ester, (E)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.092186308 u |
| Formula | C9H16OS |
| InChI | InChI=1S/C9H16OS/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+ |
| InChIKey | FCLRSLXQHQQACT-BQYQJAHWSA-N |
| Molecular Weight | 172.286 g/mol |
| SMILES | C(\C=C\CCCCC)(=O)SC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.988358 |