| SpectraBase Compound ID | 5dVNqrBSFgS |
|---|---|
| InChI | InChI=1S/C25H36O4/c1-2-3-19-28-24(26)17-11-6-12-18-25(27)29-23(22-15-9-5-10-16-22)20-21-13-7-4-8-14-21/h5,7,9-10,13,15-16,21,23H,2-4,6,8,11-12,14,17-20H2,1H3 |
| InChIKey | PHWKJHKJOCBOOE-UHFFFAOYSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C25H36O4 |
| Exact Mass | 400.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Fbf3D3epZDB |
|---|---|
| Name | Pimelic acid, butyl (2-(cyclohexenyl-3)-1-phenyl)ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.261359635 u |
| Formula | C25H36O4 |
| InChI | InChI=1S/C25H36O4/c1-2-3-19-28-24(26)17-11-6-12-18-25(27)29-23(22-15-9-5-10-16-22)20-21-13-7-4-8-14-21/h5,7,9-10,13,15-16,21,23H,2-4,6,8,11-12,14,17-20H2,1H3 |
| InChIKey | PHWKJHKJOCBOOE-UHFFFAOYSA-N |
| Molecular Weight | 400.559 g/mol |
| SMILES | C(OC(C1=CC=CC=C1)CC1CCCC=C1)(=O)CCCCCC(OCCCC)=O |