| SpectraBase Compound ID | 5U5DNJSPXUr |
|---|---|
| InChI | InChI=1S/C11H22O2S/c1-3-5-7-11(12)13-9-8-10(14)6-4-2/h10,14H,3-9H2,1-2H3 |
| InChIKey | VMHWVDZUYLYJAJ-UHFFFAOYSA-N |
| Mol Weight | 218.35 g/mol |
| Molecular Formula | C11H22O2S |
| Exact Mass | 218.134051 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6ahsvR7EWHM |
|---|---|
| Name | Pentanoic acid, 3-mercaptohexyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 218.134051120 u |
| Formula | C11H22O2S |
| InChI | InChI=1S/C11H22O2S/c1-3-5-7-11(12)13-9-8-10(14)6-4-2/h10,14H,3-9H2,1-2H3 |
| InChIKey | VMHWVDZUYLYJAJ-UHFFFAOYSA-N |
| Molecular Weight | 218.355 g/mol |
| SMILES | CCCC(CCOC(=O)CCCC)S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.976949 |