| SpectraBase Compound ID | K5DPqj3eono |
|---|---|
| InChI | InChI=1S/C28H54O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-24-31-27(29)22-18-17-19-23-28(30)32-25-26(3)21-5-2/h26H,4-25H2,1-3H3 |
| InChIKey | KBQZQEROSSJFCN-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 | B28P8F3jotO |
|---|---|
| Name | Pimelic acid, 2-methylpentyl pentadecyl 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/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-24-31-27(29)22-18-17-19-23-28(30)32-25-26(3)21-5-2/h26H,4-25H2,1-3H3 |
| InChIKey | KBQZQEROSSJFCN-UHFFFAOYSA-N |
| Molecular Weight | 454.736 g/mol |
| SMILES | C(OCC(C)CCC)(=O)CCCCCC(OCCCCCCCCCCCCCCC)=O |