| SpectraBase Compound ID | JfvNMM1KWCx |
|---|---|
| InChI | InChI=1S/C28H54O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-32-28(30)24-20-18-19-23-27(29)31-25-21-6-4-2/h3-26H2,1-2H3 |
| InChIKey | XZBAHFSBOZISOM-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 | 5xUnJ9Dsecz |
|---|---|
| Name | Pimelic acid, hexadecyl 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/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-32-28(30)24-20-18-19-23-27(29)31-25-21-6-4-2/h3-26H2,1-2H3 |
| InChIKey | XZBAHFSBOZISOM-UHFFFAOYSA-N |
| Molecular Weight | 454.736 g/mol |
| SMILES | C(OCCCCC)(=O)CCCCCC(OCCCCCCCCCCCCCCCC)=O |