| SpectraBase Compound ID | AdIEjsSkOjP |
|---|---|
| InChI | InChI=1S/C21H36O4/c1-5-7-8-9-14-19(6-2)25-21(23)16-11-10-15-20(22)24-17-12-13-18(3)4/h18-19H,5-7,10-17H2,1-4H3 |
| InChIKey | TYSPWCDCBNNLKA-UHFFFAOYSA-N |
| Mol Weight | 352.5 g/mol |
| Molecular Formula | C21H36O4 |
| Exact Mass | 352.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KMg5LO3LxT2 |
|---|---|
| Name | Adipic acid, isohexyl non-5-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 352.261359635 u |
| Formula | C21H36O4 |
| InChI | InChI=1S/C21H36O4/c1-5-7-8-9-14-19(6-2)25-21(23)16-11-10-15-20(22)24-17-12-13-18(3)4/h18-19H,5-7,10-17H2,1-4H3 |
| InChIKey | TYSPWCDCBNNLKA-UHFFFAOYSA-N |
| Molecular Weight | 352.515 g/mol |
| SMILES | C(C(OC(=O)CCCCC(OCCCC(C)C)=O)CC#CCCC)C |