| SpectraBase Compound ID | 6F0KfnPS3Az |
|---|---|
| InChI | InChI=1S/C28H54O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25-31-27(29)23-19-18-20-24-28(30)32-26(3)22-5-2/h26H,4-25H2,1-3H3 |
| InChIKey | ISYMBXHOKPTFFF-UHFFFAOYSA-N |
| Mol Weight | 454.7 g/mol |
| Molecular Formula | C28H54O4 |
| Exact Mass | 454.40221 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | TOBKYFvhnn |
|---|---|
| Name | Pimelic acid, hexadecyl 2-pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.402210215 u |
| Formula | C28H54O4 |
| InChI | InChI=1S/C28H54O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-25-31-27(29)23-19-18-20-24-28(30)32-26(3)22-5-2/h26H,4-25H2,1-3H3 |
| InChIKey | ISYMBXHOKPTFFF-UHFFFAOYSA-N |
| Molecular Weight | 454.736 g/mol |
| SMILES | C(OC(C)CCC)(=O)CCCCCC(OCCCCCCCCCCCCCCCC)=O |