| SpectraBase Compound ID | KTZJAaNjXCY |
|---|---|
| InChI | InChI=1S/C23H36O4S/c1-3-4-5-12-19-26-22(24)13-10-8-6-7-9-11-14-23(25)27-20-15-17-21(28-2)18-16-20/h15-18H,3-14,19H2,1-2H3 |
| InChIKey | KUHBLHXDDPMPEF-UHFFFAOYSA-N |
| Mol Weight | 408.6 g/mol |
| Molecular Formula | C23H36O4S |
| Exact Mass | 408.233431 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 43ukEN4seyT |
|---|---|
| Name | Sebacic acid, hexyl 4-methylthiobenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 408.233430809 u |
| Formula | C23H36O4S |
| InChI | InChI=1S/C23H36O4S/c1-3-4-5-12-19-26-22(24)13-10-8-6-7-9-11-14-23(25)27-20-15-17-21(28-2)18-16-20/h15-18H,3-14,19H2,1-2H3 |
| InChIKey | KUHBLHXDDPMPEF-UHFFFAOYSA-N |
| Molecular Weight | 408.597 g/mol |
| SMILES | C(CCCCCCC(OCCCCCC)=O)CC(OC1=CC=C(SC)C=C1)=O |