| SpectraBase Compound ID | BVfhFbAXTKw |
|---|---|
| InChI | InChI=1S/C20H38O4/c1-4-5-6-7-8-12-16-23-19(21)13-10-9-11-14-20(22)24-17-15-18(2)3/h18H,4-17H2,1-3H3 |
| InChIKey | UKRCYAJAAKCWLJ-UHFFFAOYSA-N |
| Mol Weight | 342.5 g/mol |
| Molecular Formula | C20H38O4 |
| Exact Mass | 342.27701 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AN0WtwJd1u1 |
|---|---|
| Name | Pimelic acid, octyl 3-methylbutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 342.277009700 u |
| Formula | C20H38O4 |
| InChI | InChI=1S/C20H38O4/c1-4-5-6-7-8-12-16-23-19(21)13-10-9-11-14-20(22)24-17-15-18(2)3/h18H,4-17H2,1-3H3 |
| InChIKey | UKRCYAJAAKCWLJ-UHFFFAOYSA-N |
| Molecular Weight | 342.520 g/mol |
| SMILES | C(OCCC(C)C)(=O)CCCCCC(OCCCCCCCC)=O |