| SpectraBase Compound ID | 8YIV8iVUgHH |
|---|---|
| InChI | InChI=1S/C20H32O4/c1-6-10-17(5)18(14-13-16(3)4)24-20(22)12-9-8-11-19(21)23-15-7-2/h17-18H,3,6-12,15H2,1-2,4-5H3 |
| InChIKey | PEKLYADWTRUKKL-UHFFFAOYSA-N |
| Mol Weight | 336.5 g/mol |
| Molecular Formula | C20H32O4 |
| Exact Mass | 336.23006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9VTTg9QWKbX |
|---|---|
| Name | Adipic acid, 2,6-dimethylnon-1-en-3-yn-5-yl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 336.230059506 u |
| Formula | C20H32O4 |
| InChI | InChI=1S/C20H32O4/c1-6-10-17(5)18(14-13-16(3)4)24-20(22)12-9-8-11-19(21)23-15-7-2/h17-18H,3,6-12,15H2,1-2,4-5H3 |
| InChIKey | PEKLYADWTRUKKL-UHFFFAOYSA-N |
| Molecular Weight | 336.472 g/mol |
| SMILES | C(C(C(OC(=O)CCCCC(OCCC)=O)C#CC(=C)C)C)CC |