| SpectraBase Compound ID | nUNqKcpuyw |
|---|---|
| InChI | InChI=1S/C25H48O4/c1-5-6-7-8-9-13-20-28-24(26)17-11-10-12-18-25(27)29-21-19-23(4)16-14-15-22(2)3/h22-23H,5-21H2,1-4H3 |
| InChIKey | FEFMSNPPJZIASH-UHFFFAOYSA-N |
| Mol Weight | 412.7 g/mol |
| Molecular Formula | C25H48O4 |
| Exact Mass | 412.35526 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 | C13x8G5DhyI |
|---|---|
| Name | Pimelic acid, 3,7-dimethyloctyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.355260022 u |
| Formula | C25H48O4 |
| InChI | InChI=1S/C25H48O4/c1-5-6-7-8-9-13-20-28-24(26)17-11-10-12-18-25(27)29-21-19-23(4)16-14-15-22(2)3/h22-23H,5-21H2,1-4H3 |
| InChIKey | FEFMSNPPJZIASH-UHFFFAOYSA-N |
| Molecular Weight | 412.655 g/mol |
| SMILES | C(OCCC(C)CCCC(C)C)(=O)CCCCCC(OCCCCCCCC)=O |