| SpectraBase Compound ID | 6V2zj6B9XEL |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-5-6-7-8-9-13-16-24-20(22)14-11-10-12-15-21(23)25-19(4)17-18(2)3/h18-19H,5-17H2,1-4H3 |
| InChIKey | YCQZSRVZTHPEOT-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 | H73G1F56QAi |
|---|---|
| Name | Pimelic acid, 4-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/c1-5-6-7-8-9-13-16-24-20(22)14-11-10-12-15-21(23)25-19(4)17-18(2)3/h18-19H,5-17H2,1-4H3 |
| InChIKey | YCQZSRVZTHPEOT-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(CCCCCC(OCCCCCCCC)=O)(OC(C)CC(C)C)=O |