| SpectraBase Compound ID | AA80hGXwLhr |
|---|---|
| InChI | InChI=1S/C26H44O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27)24-29-25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3 |
| InChIKey | LLEQKQGEZSVVFL-UHFFFAOYSA-N |
| Mol Weight | 420.7 g/mol |
| Molecular Formula | C26H44O2S |
| Exact Mass | 420.306202 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 67MC8yRcIia |
|---|---|
| Name | (Phenylthio) acetic acid, octadecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 420.306201829 u |
| Formula | C26H44O2S |
| InChI | InChI=1S/C26H44O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27)24-29-25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3 |
| InChIKey | LLEQKQGEZSVVFL-UHFFFAOYSA-N |
| Molecular Weight | 420.696 g/mol |
| SMILES | C1=CC=C(C=C1)SCC(OCCCCCCCCCCCCCCCCCC)=O |