| SpectraBase Compound ID | 5iovYaLw48R |
|---|---|
| InChI | InChI=1S/C16H24O2S/c1-4-8-13(9-5-2)12-18-16(17)14-10-6-7-11-15(14)19-3/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3 |
| InChIKey | DXBSTOAFUPWBMU-UHFFFAOYSA-N |
| Mol Weight | 280.43 g/mol |
| Molecular Formula | C16H24O2S |
| Exact Mass | 280.149701 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | A79K1DzZpdD |
|---|---|
| Name | 2-(Methylthio)benzoic acid, 2-propylpentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 280.149701185 u |
| Formula | C16H24O2S |
| InChI | InChI=1S/C16H24O2S/c1-4-8-13(9-5-2)12-18-16(17)14-10-6-7-11-15(14)19-3/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3 |
| InChIKey | DXBSTOAFUPWBMU-UHFFFAOYSA-N |
| SMILES | C1(=CC=CC=C1C(=O)OCC(CCC)CCC)SC |