| SpectraBase Compound ID | AyP49MKW4xn |
|---|---|
| InChI | InChI=1S/C22H42O4/c1-4-7-13-16-20(6-3)26-22(24)18-15-12-10-9-11-14-17-21(23)25-19-8-5-2/h20H,4-19H2,1-3H3 |
| InChIKey | QPTPYNJPSBDVQA-UHFFFAOYSA-N |
| Mol Weight | 370.6 g/mol |
| Molecular Formula | C22H42O4 |
| Exact Mass | 370.30831 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BXHjkibWOhK |
|---|---|
| Name | Sebacic acid, butyl oct-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 370.308309828 u |
| Formula | C22H42O4 |
| InChI | InChI=1S/C22H42O4/c1-4-7-13-16-20(6-3)26-22(24)18-15-12-10-9-11-14-17-21(23)25-19-8-5-2/h20H,4-19H2,1-3H3 |
| InChIKey | QPTPYNJPSBDVQA-UHFFFAOYSA-N |
| Molecular Weight | 370.574 g/mol |
| SMILES | C(CCCCCCCC(OC(CCCCC)CC)=O)C(OCCCC)=O |