| SpectraBase Compound ID | JC1rx47MznF |
|---|---|
| InChI | InChI=1S/C22H32O5/c1-3-4-17-26-21(24)11-9-7-5-6-8-10-12-22(25)27-20-15-13-19(14-16-20)18(2)23/h13-16H,3-12,17H2,1-2H3 |
| InChIKey | UQBUNXCADRGERN-UHFFFAOYSA-N |
| Mol Weight | 376.5 g/mol |
| Molecular Formula | C22H32O5 |
| Exact Mass | 376.224974 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KByjU9Z2bLq |
|---|---|
| Name | Sebacic acid, 4-acetylphenyl butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 376.224974125 u |
| Formula | C22H32O5 |
| InChI | InChI=1S/C22H32O5/c1-3-4-17-26-21(24)11-9-7-5-6-8-10-12-22(25)27-20-15-13-19(14-16-20)18(2)23/h13-16H,3-12,17H2,1-2H3 |
| InChIKey | UQBUNXCADRGERN-UHFFFAOYSA-N |
| Molecular Weight | 376.493 g/mol |
| SMILES | C(CCCCC(OC1=CC=C(C(C)=O)C=C1)=O)CCCC(OCCCC)=O |