| SpectraBase Compound ID | Ecx9yV0nBp2 |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-5-7-8-9-10-14-17-24-20(22)15-12-11-13-16-21(23)25-19(4)18(3)6-2/h18-19H,5-17H2,1-4H3 |
| InChIKey | VLQSAYPHGUQANY-UHFFFAOYSA-N |
| Mol Weight | 356.5 g/mol |
| Molecular Formula | C21H40O4 |
| Exact Mass | 356.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KRNBbO8bDjC |
|---|---|
| Name | Pimelic acid, 3-methyl-2-pentyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 356.292659764 u |
| Formula | C21H40O4 |
| InChI | InChI=1S/C21H40O4/c1-5-7-8-9-10-14-17-24-20(22)15-12-11-13-16-21(23)25-19(4)18(3)6-2/h18-19H,5-17H2,1-4H3 |
| InChIKey | VLQSAYPHGUQANY-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(OC(C(C)CC)C)(=O)CCCCCC(OCCCCCCCC)=O |