| SpectraBase Compound ID | KfLB9sO27HV |
|---|---|
| InChI | InChI=1S/C13H26O2S/c1-4-6-7-8-9-10-11-12(16-3)13(14)15-5-2/h12H,4-11H2,1-3H3 |
| InChIKey | JJBCBMQVSCXYHX-UHFFFAOYSA-N |
| Mol Weight | 246.41 g/mol |
| Molecular Formula | C13H26O2S |
| Exact Mass | 246.165351 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2nWP6R7lTnw |
|---|---|
| Name | Decanoic acid, 2-(methylthio)-, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 246.165351249 u |
| Formula | C13H26O2S |
| InChI | InChI=1S/C13H26O2S/c1-4-6-7-8-9-10-11-12(16-3)13(14)15-5-2/h12H,4-11H2,1-3H3 |
| InChIKey | JJBCBMQVSCXYHX-UHFFFAOYSA-N |
| Molecular Weight | 246.409 g/mol |
| SMILES | C(=O)(C(SC)CCCCCCCC)OCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.849169 |