| SpectraBase Compound ID | FLb1Jb1XqWG |
|---|---|
| InChI | InChI=1S/C20H38O4/c1-5-6-7-8-12-15-23-19(21)13-10-9-11-14-20(22)24-18(4)16-17(2)3/h17-18H,5-16H2,1-4H3 |
| InChIKey | BMMCYTZXKJLJBG-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 | IZt7Ur89Du1 |
|---|---|
| Name | Pimelic acid, heptyl 4-methyl-2-pentyl 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/c1-5-6-7-8-12-15-23-19(21)13-10-9-11-14-20(22)24-18(4)16-17(2)3/h17-18H,5-16H2,1-4H3 |
| InChIKey | BMMCYTZXKJLJBG-UHFFFAOYSA-N |
| Molecular Weight | 342.520 g/mol |
| SMILES | C(OCCCCCCC)(=O)CCCCCC(OC(CC(C)C)C)=O |