| SpectraBase Compound ID | LERzmrIYVGj |
|---|---|
| InChI | InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 |
| InChIKey | XWEXGRZJPGGXCY-UHFFFAOYSA-N |
| Mol Weight | 174.3 g/mol |
| Molecular Formula | C9H18OS |
| Exact Mass | 174.107836 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9fw4nwYLGyC |
|---|---|
| Name | Hexanethioic acid, S-propyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 174.107836373 u |
| Formula | C9H18OS |
| InChI | InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 |
| InChIKey | XWEXGRZJPGGXCY-UHFFFAOYSA-N |
| Molecular Weight | 174.302 g/mol |
| SMILES | C(C(SCCC)=O)CCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.848018 |