| SpectraBase Compound ID | J8lCw4DeDX4 |
|---|---|
| InChI | InChI=1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3 |
| InChIKey | HEZWKNVLHZGPOE-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 | LY9neP1gaYx |
|---|---|
| Name | Acetic acid, 3-mercapto-3-methylbutyl 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/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3 |
| InChIKey | HEZWKNVLHZGPOE-UHFFFAOYSA-N |
| Molecular Weight | 162.247 g/mol |
| SMILES | CC(OCCC(S)(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.954616 |