| SpectraBase Compound ID | 1avToc2eNPc |
|---|---|
| InChI | InChI=1S/C12H16O2S/c1-3-4-12(13)14-9-10-5-7-11(15-2)8-6-10/h5-8H,3-4,9H2,1-2H3 |
| InChIKey | MHWONJKXVCXSRJ-UHFFFAOYSA-N |
| Mol Weight | 224.32 g/mol |
| Molecular Formula | C12H16O2S |
| Exact Mass | 224.087101 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1D0LfVVeXeM |
|---|---|
| Name | 4-Methylthiobenzyl butyrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 224.087100927 u |
| Formula | C12H16O2S |
| InChI | InChI=1S/C12H16O2S/c1-3-4-12(13)14-9-10-5-7-11(15-2)8-6-10/h5-8H,3-4,9H2,1-2H3 |
| InChIKey | MHWONJKXVCXSRJ-UHFFFAOYSA-N |
| Molecular Weight | 224.318 g/mol |
| SMILES | C1(=CC=C(C=C1)SC)COC(CCC)=O |