| SpectraBase Compound ID | 8QiYPJLJ6Vc |
|---|---|
| InChI | InChI=1S/C22H34O4S/c1-3-4-11-18-25-21(23)12-9-7-5-6-8-10-13-22(24)26-19-14-16-20(27-2)17-15-19/h14-17H,3-13,18H2,1-2H3 |
| InChIKey | CVGOLIAQXQNMCC-UHFFFAOYSA-N |
| Mol Weight | 394.6 g/mol |
| Molecular Formula | C22H34O4S |
| Exact Mass | 394.217781 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AGSiJeis60p |
|---|---|
| Name | Sebacic acid, 4-methylthiobenzyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 394.217780745 u |
| Formula | C22H34O4S |
| InChI | InChI=1S/C22H34O4S/c1-3-4-11-18-25-21(23)12-9-7-5-6-8-10-13-22(24)26-19-14-16-20(27-2)17-15-19/h14-17H,3-13,18H2,1-2H3 |
| InChIKey | CVGOLIAQXQNMCC-UHFFFAOYSA-N |
| Molecular Weight | 394.570 g/mol |
| SMILES | C(CCCCCCC(OCCCCC)=O)CC(OC1=CC=C(SC)C=C1)=O |