| SpectraBase Compound ID | 8vmKK3M2Oag |
|---|---|
| InChI | InChI=1S/C12H16OS/c1-12(2,3)10-7-5-9(6-8-10)11(14)13-4/h5-8H,1-4H3 |
| InChIKey | JJCCFBWBFLOKOC-UHFFFAOYSA-N |
| Mol Weight | 208.32 g/mol |
| Molecular Formula | C12H16OS |
| Exact Mass | 208.092186 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 97t5zhcXNak |
|---|---|
| Name | Methyl 4-tert-butyl-thiobenzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 208.092186308 u |
| Formula | C12H16OS |
| InChI | InChI=1S/C12H16OS/c1-12(2,3)10-7-5-9(6-8-10)11(14)13-4/h5-8H,1-4H3 |
| InChIKey | JJCCFBWBFLOKOC-UHFFFAOYSA-N |
| Molecular Weight | 208.319 g/mol |
| SMILES | C1=CC(=CC=C1C(C)(C)C)C(=S)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.956941 |