| SpectraBase Compound ID | 87vaCE81Yv |
|---|---|
| InChI | InChI=1S/C22H42O5/c1-4-6-11-17-26-21(23)13-9-8-10-14-22(24)27-19-16-20(12-7-5-2)15-18-25-3/h20H,4-19H2,1-3H3 |
| InChIKey | PDUWWTGAKZWWFM-UHFFFAOYSA-N |
| Mol Weight | 386.6 g/mol |
| Molecular Formula | C22H42O5 |
| Exact Mass | 386.303224 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9F6uAkxMy7o |
|---|---|
| Name | Pimelic acid, 3-(2-methoxyethyl)heptyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 386.303224447 u |
| Formula | C22H42O5 |
| InChI | InChI=1S/C22H42O5/c1-4-6-11-17-26-21(23)13-9-8-10-14-22(24)27-19-16-20(12-7-5-2)15-18-25-3/h20H,4-19H2,1-3H3 |
| InChIKey | PDUWWTGAKZWWFM-UHFFFAOYSA-N |
| Molecular Weight | 386.573 g/mol |
| SMILES | C(OCCC(CCOC)CCCC)(=O)CCCCCC(OCCCCC)=O |