| SpectraBase Compound ID | FMOiFjxReto |
|---|---|
| InChI | InChI=1S/C11H22O2S/c1-9(2)7-11(3,4)8-13-10(12)5-6-14/h9,14H,5-8H2,1-4H3 |
| InChIKey | QSXUOVVGTRPJTF-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 | KCqb2UcbkM5 |
|---|---|
| Name | Propionic acid, 3-mercapto-, isooctyl 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/c1-9(2)7-11(3,4)8-13-10(12)5-6-14/h9,14H,5-8H2,1-4H3 |
| InChIKey | QSXUOVVGTRPJTF-UHFFFAOYSA-N |
| Molecular Weight | 218.355 g/mol |
| SMILES | CC(CC(COC(=O)CCS)(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.97 |