| SpectraBase Compound ID | AGnF9zC8qwp |
|---|---|
| InChI | InChI=1S/C26H50O4/c1-5-6-7-8-9-10-11-12-13-14-18-21-29-25(27)19-16-15-17-20-26(28)30-24(4)22-23(2)3/h23-24H,5-22H2,1-4H3 |
| InChIKey | KNUKUQYQRUCSOZ-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 | KSoLQFBQIVH |
|---|---|
| Name | Pimelic acid, 4-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/c1-5-6-7-8-9-10-11-12-13-14-18-21-29-25(27)19-16-15-17-20-26(28)30-24(4)22-23(2)3/h23-24H,5-22H2,1-4H3 |
| InChIKey | KNUKUQYQRUCSOZ-UHFFFAOYSA-N |
| Molecular Weight | 426.682 g/mol |
| SMILES | C(OCCCCCCCCCCCCC)(=O)CCCCCC(OC(CC(C)C)C)=O |