| SpectraBase Compound ID | LbjM7yHgT0N |
|---|---|
| InChI | InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3 |
| InChIKey | JUCARGIKESIVLB-UHFFFAOYSA-N |
| Mol Weight | 176.27 g/mol |
| Molecular Formula | C8H16O2S |
| Exact Mass | 176.087101 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 39BjGMJdRQI |
|---|---|
| Name | 3-Mercaptohexyl acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 176.087100927 u |
| Formula | C8H16O2S |
| InChI | InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3 |
| InChIKey | JUCARGIKESIVLB-UHFFFAOYSA-N |
| Molecular Weight | 176.274 g/mol |
| SMILES | CCCC(S)CCOC(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.937053 |