| SpectraBase Compound ID | FYOaqbdWrk3 |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-6-7-16-24-19(22)14-12-10-8-9-11-13-15-20(23)25-21(17(2)3)18(4)5/h17-18,21H,6-16H2,1-5H3 |
| InChIKey | NCTYGTKVCDTUKF-UHFFFAOYSA-N |
| Mol Weight | 356.5 g/mol |
| Molecular Formula | C21H40O4 |
| Exact Mass | 356.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5OtHsES271E |
|---|---|
| Name | Sebacic acid, butyl 2,4-dimethylpent-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.292659764 u |
| Formula | C21H40O4 |
| InChI | InChI=1S/C21H40O4/c1-6-7-16-24-19(22)14-12-10-8-9-11-13-15-20(23)25-21(17(2)3)18(4)5/h17-18,21H,6-16H2,1-5H3 |
| InChIKey | NCTYGTKVCDTUKF-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(CCCCC(OC(C(C)C)C(C)C)=O)CCCC(OCCCC)=O |