| SpectraBase Compound ID | KLKkAggBiE1 |
|---|---|
| InChI | InChI=1S/C22H42O4/c1-5-7-8-9-10-11-15-18-25-21(23)16-13-12-14-17-22(24)26-20(4)19(3)6-2/h19-20H,5-18H2,1-4H3 |
| InChIKey | UPWIMTXRPQESEA-UHFFFAOYSA-N |
| Mol Weight | 370.6 g/mol |
| Molecular Formula | C22H42O4 |
| Exact Mass | 370.30831 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2jMuPZtMH4W |
|---|---|
| Name | Pimelic acid, 3-methyl-2-pentyl nonyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 370.308309828 u |
| Formula | C22H42O4 |
| InChI | InChI=1S/C22H42O4/c1-5-7-8-9-10-11-15-18-25-21(23)16-13-12-14-17-22(24)26-20(4)19(3)6-2/h19-20H,5-18H2,1-4H3 |
| InChIKey | UPWIMTXRPQESEA-UHFFFAOYSA-N |
| Molecular Weight | 370.574 g/mol |
| SMILES | C(OC(C(C)CC)C)(=O)CCCCCC(OCCCCCCCCC)=O |