| SpectraBase Compound ID | JT25aCTzxjj |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-3-16-24-20(22)10-8-6-4-5-7-9-11-21(23)25-17-19-14-12-18(2)13-15-19/h12-15H,3-11,16-17H2,1-2H3 |
| InChIKey | RMYDHHLQWRQUOQ-UHFFFAOYSA-N |
| Mol Weight | 348.5 g/mol |
| Molecular Formula | C21H32O4 |
| Exact Mass | 348.23006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4ncUwrgzLDJ |
|---|---|
| Name | Sebacic acid, 4-methylbenzyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.230059506 u |
| Formula | C21H32O4 |
| InChI | InChI=1S/C21H32O4/c1-3-16-24-20(22)10-8-6-4-5-7-9-11-21(23)25-17-19-14-12-18(2)13-15-19/h12-15H,3-11,16-17H2,1-2H3 |
| InChIKey | RMYDHHLQWRQUOQ-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C(CCCCCCC(OCCC)=O)CC(OCC=1C=CC(=CC1)C)=O |