| SpectraBase Compound ID | 7gT7bFmAWdx |
|---|---|
| InChI | InChI=1S/C25H48O4/c1-6-7-8-9-10-11-12-16-19-28-23(26)17-14-13-15-18-24(27)29-21-22(2)20-25(3,4)5/h22H,6-21H2,1-5H3 |
| InChIKey | FYEHTNFCQRDBBW-UHFFFAOYSA-N |
| Mol Weight | 412.7 g/mol |
| Molecular Formula | C25H48O4 |
| Exact Mass | 412.35526 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Hp6LuZFbb7P |
|---|---|
| Name | Pimelic acid, decyl 2,4,4-trimethylpentyl 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/c1-6-7-8-9-10-11-12-16-19-28-23(26)17-14-13-15-18-24(27)29-21-22(2)20-25(3,4)5/h22H,6-21H2,1-5H3 |
| InChIKey | FYEHTNFCQRDBBW-UHFFFAOYSA-N |
| Molecular Weight | 412.655 g/mol |
| SMILES | C(OCC(C)CC(C)(C)C)(=O)CCCCCC(OCCCCCCCCCC)=O |