| SpectraBase Compound ID | L97DMqzGZaz |
|---|---|
| InChI | InChI=1S/C11H22O2S/c1-2-3-9-14-10-7-5-4-6-8-11(12)13/h2-10H2,1H3,(H,12,13) |
| InChIKey | XOPBNOKPOZTIIV-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 | 3yZdd3mfkNw |
|---|---|
| Name | Heptanoic acid, 7-(butylthio)- |
| 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/c1-2-3-9-14-10-7-5-4-6-8-11(12)13/h2-10H2,1H3,(H,12,13) |
| InChIKey | XOPBNOKPOZTIIV-UHFFFAOYSA-N |
| Molecular Weight | 218.355 g/mol |
| SMILES | C(=O)(O)CCCCCCSCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.965591 |