![3-{[5,7,7-Trimethyl-2-(1,3,3-trimethylbutyl)octyl]oxy}propionitrile](/api/spectrum/H5l6JaQCWfU/structure.png?h=300&w=458 "3-{[5,7,7-Trimethyl-2-(1,3,3-trimethylbutyl)octyl]oxy}propionitrile")
| SpectraBase Compound ID | BUSgdc4aEjM |
|---|---|
| InChI | InChI=1S/C21H41NO/c1-17(14-20(3,4)5)10-11-19(16-23-13-9-12-22)18(2)15-21(6,7)8/h17-19H,9-11,13-16H2,1-8H3 |
| InChIKey | YFMMVMZQWAPHQQ-UHFFFAOYSA-N |
| Mol Weight | 323.6 g/mol |
| Molecular Formula | C21H41NO |
| Exact Mass | 323.318815 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | H5l6JaQCWfU |
|---|---|
| Name | 3-{[5,7,7-Trimethyl-2-(1,3,3-trimethylbutyl)octyl]oxy}propionitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 323.318814943 u |
| Formula | C21H41NO |
| InChI | InChI=1S/C21H41NO/c1-17(14-20(3,4)5)10-11-19(16-23-13-9-12-22)18(2)15-21(6,7)8/h17-19H,9-11,13-16H2,1-8H3 |
| InChIKey | YFMMVMZQWAPHQQ-UHFFFAOYSA-N |
| Molecular Weight | 323.565 g/mol |
| SMILES | CC(CC(CCC(COCCC#N)C(CC(C)(C)C)C)C)(C)C |