| SpectraBase Compound ID | J2yEfGIrl6w |
|---|---|
| InChI | InChI=1S/C7H14O2S/c1-3-6(10)5-7(8)9-4-2/h6,10H,3-5H2,1-2H3 |
| InChIKey | XBTISKAUQUYNRZ-UHFFFAOYSA-N |
| Mol Weight | 162.25 g/mol |
| Molecular Formula | C7H14O2S |
| Exact Mass | 162.071451 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GJSed9oSdNL |
|---|---|
| Name | 3-Mercaptopentanoic acid ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 162.071450863 u |
| Formula | C7H14O2S |
| InChI | InChI=1S/C7H14O2S/c1-3-6(10)5-7(8)9-4-2/h6,10H,3-5H2,1-2H3 |
| InChIKey | XBTISKAUQUYNRZ-UHFFFAOYSA-N |
| Molecular Weight | 162.247 g/mol |
| SMILES | C(CC(S)CC)(=O)OCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.977044 |