| SpectraBase Compound ID | Cx43XNXKnkU |
|---|---|
| InChI | InChI=1S/C11H14O2S/c1-14-9-5-8-13-11(12)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3 |
| InChIKey | UKUXZABPZWCFBH-UHFFFAOYSA-N |
| Mol Weight | 210.29 g/mol |
| Molecular Formula | C11H14O2S |
| Exact Mass | 210.071451 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | H9wi15fnE7x |
|---|---|
| Name | 3-(Methylthio)propyl benzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 210.071450863 u |
| Formula | C11H14O2S |
| InChI | InChI=1S/C11H14O2S/c1-14-9-5-8-13-11(12)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3 |
| InChIKey | UKUXZABPZWCFBH-UHFFFAOYSA-N |
| Molecular Weight | 210.291 g/mol |
| SMILES | CSCCCOC(C1=CC=CC=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.93673 |