| SpectraBase Compound ID | qv5UtJiqcd |
|---|---|
| InChI | InChI=1S/C17H26O2S/c1-13(2)8-10-19-17(18)15-6-5-7-16(12-15)20-11-9-14(3)4/h5-7,12-14H,8-11H2,1-4H3 |
| InChIKey | NLIZJRLTRIFMEW-UHFFFAOYSA-N |
| Mol Weight | 294.45 g/mol |
| Molecular Formula | C17H26O2S |
| Exact Mass | 294.165351 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HvdJrX4E5kY |
|---|---|
| Name | Benzoic acid, 3-(3-methylbutyl)thio-, 3-methylbutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 294.165351249 u |
| Formula | C17H26O2S |
| InChI | InChI=1S/C17H26O2S/c1-13(2)8-10-19-17(18)15-6-5-7-16(12-15)20-11-9-14(3)4/h5-7,12-14H,8-11H2,1-4H3 |
| InChIKey | NLIZJRLTRIFMEW-UHFFFAOYSA-N |
| Molecular Weight | 294.453 g/mol |
| SMILES | C1=C(C=CC=C1C(OCCC(C)C)=O)SCCC(C)C |