| SpectraBase Compound ID | 2snx9Uj7UPI |
|---|---|
| InChI | InChI=1S/C25H48O4/c1-4-6-7-8-9-10-11-12-13-17-21-28-24(26)19-15-14-16-20-25(27)29-22-23(3)18-5-2/h23H,4-22H2,1-3H3 |
| InChIKey | WIUUKRLHPZVYER-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 | KAMpsw4PTku |
|---|---|
| Name | Pimelic acid, dodecyl 2-methylpentyl 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/c1-4-6-7-8-9-10-11-12-13-17-21-28-24(26)19-15-14-16-20-25(27)29-22-23(3)18-5-2/h23H,4-22H2,1-3H3 |
| InChIKey | WIUUKRLHPZVYER-UHFFFAOYSA-N |
| Molecular Weight | 412.655 g/mol |
| SMILES | C(OCC(C)CCC)(=O)CCCCCC(OCCCCCCCCCCCC)=O |