| SpectraBase Compound ID | E72CZDi4QXR |
|---|---|
| InChI | InChI=1S/C13H18O2S/c1-10(2)8-9-15-13(14)11-6-4-5-7-12(11)16-3/h4-7,10H,8-9H2,1-3H3 |
| InChIKey | HTTSSLJTUXTTSA-UHFFFAOYSA-N |
| Mol Weight | 238.34 g/mol |
| Molecular Formula | C13H18O2S |
| Exact Mass | 238.102751 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EXETcgdPr8y |
|---|---|
| Name | Benzoic acid, 2-(methylthio)-, 3-methylbutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 238.102750992 u |
| Formula | C13H18O2S |
| InChI | InChI=1S/C13H18O2S/c1-10(2)8-9-15-13(14)11-6-4-5-7-12(11)16-3/h4-7,10H,8-9H2,1-3H3 |
| InChIKey | HTTSSLJTUXTTSA-UHFFFAOYSA-N |
| Molecular Weight | 238.345 g/mol |
| SMILES | C1(=CC=CC=C1C(OCCC(C)C)=O)SC |