| SpectraBase Compound ID | 9FdTj7632c9 |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-4-13-24-20(22)11-9-7-5-6-8-10-12-21(23)25-19-15-17(2)14-18(3)16-19/h14-16H,4-13H2,1-3H3 |
| InChIKey | QZEZSYLNTIFVGK-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 | Js8LYuK4TlW |
|---|---|
| Name | Sebacic acid, 3,5-dimethylphenyl 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/c1-4-13-24-20(22)11-9-7-5-6-8-10-12-21(23)25-19-15-17(2)14-18(3)16-19/h14-16H,4-13H2,1-3H3 |
| InChIKey | QZEZSYLNTIFVGK-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C(CCCCCC(OC1=CC(C)=CC(C)=C1)=O)CCC(OCCC)=O |