| SpectraBase Compound ID | 4kOQTJ0MEnK |
|---|---|
| InChI | InChI=1S/C21H32O4S/c1-17(2)16-24-20(22)10-8-6-4-5-7-9-11-21(23)25-18-12-14-19(26-3)15-13-18/h12-15,17H,4-11,16H2,1-3H3 |
| InChIKey | VKBHWUVEXHEELX-UHFFFAOYSA-N |
| Mol Weight | 380.5 g/mol |
| Molecular Formula | C21H32O4S |
| Exact Mass | 380.202131 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | APkzIhAYY98 |
|---|---|
| Name | Sebacic acid, isobutyl 4-methylthiobenzyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 380.202130680 u |
| Formula | C21H32O4S |
| InChI | InChI=1S/C21H32O4S/c1-17(2)16-24-20(22)10-8-6-4-5-7-9-11-21(23)25-18-12-14-19(26-3)15-13-18/h12-15,17H,4-11,16H2,1-3H3 |
| InChIKey | VKBHWUVEXHEELX-UHFFFAOYSA-N |
| Molecular Weight | 380.543 g/mol |
| SMILES | C(CCCCCCC(OCC(C)C)=O)CC(OC1=CC=C(SC)C=C1)=O |