| SpectraBase Compound ID | L3DHOPqOvRA |
|---|---|
| InChI | InChI=1S/C21H40O4/c1-5-14-18(4)19(7-3)25-21(23)16-13-11-9-8-10-12-15-20(22)24-17-6-2/h18-19H,5-17H2,1-4H3 |
| InChIKey | CJDVMCHWMHZKQG-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 | 5x67kf9xbjF |
|---|---|
| Name | Sebacic acid, 4-methylhept-3-yl propyl 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/c1-5-14-18(4)19(7-3)25-21(23)16-13-11-9-8-10-12-15-20(22)24-17-6-2/h18-19H,5-17H2,1-4H3 |
| InChIKey | CJDVMCHWMHZKQG-UHFFFAOYSA-N |
| Molecular Weight | 356.547 g/mol |
| SMILES | C(CCCCCCCC(OC(C(C)CCC)CC)=O)C(OCCC)=O |