| SpectraBase Compound ID | 9Sx4FlF4aNc |
|---|---|
| InChI | InChI=1S/C26H50O4/c1-5-7-8-9-10-11-12-13-14-15-19-22-29-25(27)20-17-16-18-21-26(28)30-24(4)23(3)6-2/h23-24H,5-22H2,1-4H3 |
| InChIKey | LBPVBCZSRJIJFC-UHFFFAOYSA-N |
| Mol Weight | 426.7 g/mol |
| Molecular Formula | C26H50O4 |
| Exact Mass | 426.37091 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ByrGb70msHc |
|---|---|
| Name | Pimelic acid, 3-methyl-2-pentyl tridecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 426.370910086 u |
| Formula | C26H50O4 |
| InChI | InChI=1S/C26H50O4/c1-5-7-8-9-10-11-12-13-14-15-19-22-29-25(27)20-17-16-18-21-26(28)30-24(4)23(3)6-2/h23-24H,5-22H2,1-4H3 |
| InChIKey | LBPVBCZSRJIJFC-UHFFFAOYSA-N |
| Molecular Weight | 426.682 g/mol |
| SMILES | C(OC(C(C)CC)C)(=O)CCCCCC(OCCCCCCCCCCCCC)=O |