| SpectraBase Compound ID | 2JFFjWF2mYN |
|---|---|
| InChI | InChI=1S/C11H22O2S/c1-4-5-6-7-8-14-10(2)9-11(12)13-3/h10H,4-9H2,1-3H3 |
| InChIKey | WZCCMHGUIABNHI-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 | BF6DpIilUlg |
|---|---|
| Name | 3-(Hexylthio)butanoic acid methyl 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/c1-4-5-6-7-8-14-10(2)9-11(12)13-3/h10H,4-9H2,1-3H3 |
| InChIKey | WZCCMHGUIABNHI-UHFFFAOYSA-N |
| Molecular Weight | 218.355 g/mol |
| SMILES | C(CC(SCCCCCC)C)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.905393 |