| SpectraBase Compound ID | AcCbftwv5GG |
|---|---|
| InChI | InChI=1S/C25H44O4/c1-5-7-8-13-18-23(6-2)29-25(27)20-15-12-10-9-11-14-19-24(26)28-21-16-17-22(3)4/h22-23H,5-7,9-12,14-21H2,1-4H3 |
| InChIKey | SCAKKVPIUAWGRZ-UHFFFAOYSA-N |
| Mol Weight | 408.6 g/mol |
| Molecular Formula | C25H44O4 |
| Exact Mass | 408.32396 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 4TDhx8MvZzI |
|---|---|
| Name | Sebacic acid, isohexyl non-5-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 408.323959893 u |
| Formula | C25H44O4 |
| InChI | InChI=1S/C25H44O4/c1-5-7-8-13-18-23(6-2)29-25(27)20-15-12-10-9-11-14-19-24(26)28-21-16-17-22(3)4/h22-23H,5-7,9-12,14-21H2,1-4H3 |
| InChIKey | SCAKKVPIUAWGRZ-UHFFFAOYSA-N |
| Molecular Weight | 408.623 g/mol |
| SMILES | C(CC(OC(CCCCCCCCC(OCCCC(C)C)=O)=O)CC)#CCCC |