| SpectraBase Compound ID | 6YjwmvewaOO |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-16(2)13-18(4)25-20(23)12-10-8-9-11-19(22)24-15-17(3)14-21(5,6)7/h16-18H,8-15H2,1-7H3 |
| InChIKey | ORDLIHMNBKOVLT-UHFFFAOYSA-N |
| Mol Weight | 356.5 g/mol |
| Molecular Formula | C21H40O4 |
| Exact Mass | 356.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9JBcWWw2CfH |
|---|---|
| Name | Pimelic acid, 4-methyl-2-pentyl 2,4,4-trimethylpentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.292659764 u |
| Formula | C21H40O4 |
| InChI | InChI=1S/C21H40O4/c1-16(2)13-18(4)25-20(23)12-10-8-9-11-19(22)24-15-17(3)14-21(5,6)7/h16-18H,8-15H2,1-7H3 |
| InChIKey | ORDLIHMNBKOVLT-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(OCC(C)CC(C)(C)C)(=O)CCCCCC(OC(CC(C)C)C)=O |