| SpectraBase Compound ID | GaqMkslzcnh |
|---|---|
| InChI | InChI=1S/C25H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-25(26)23-28-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3 |
| InChIKey | OPUIWWIJLMCXDQ-UHFFFAOYSA-N |
| Mol Weight | 406.7 g/mol |
| Molecular Formula | C25H42O2S |
| Exact Mass | 406.290552 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5b48EwUEDkC |
|---|---|
| Name | (Phenylthio)acetic acid, heptadecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 406.290551764 u |
| Formula | C25H42O2S |
| InChI | InChI=1S/C25H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-25(26)23-28-24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3 |
| InChIKey | OPUIWWIJLMCXDQ-UHFFFAOYSA-N |
| Molecular Weight | 406.669 g/mol |
| SMILES | C1=CC=C(C=C1)SCC(OCCCCCCCCCCCCCCCCC)=O |