| SpectraBase Compound ID | 3V9XsuxFP6A |
|---|---|
| InChI | InChI=1S/C13H18O2S/c1-4-10(2)9-15-13(14)11-7-5-6-8-12(11)16-3/h5-8,10H,4,9H2,1-3H3 |
| InChIKey | BXWQCVQFVHEMHO-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 | 3bLodrm9Vd7 |
|---|---|
| Name | Benzoic acid, 2-(methylthio)-, 2-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/c1-4-10(2)9-15-13(14)11-7-5-6-8-12(11)16-3/h5-8,10H,4,9H2,1-3H3 |
| InChIKey | BXWQCVQFVHEMHO-UHFFFAOYSA-N |
| Molecular Weight | 238.345 g/mol |
| SMILES | C1(=CC=CC=C1C(OCC(CC)C)=O)SC |