| SpectraBase Compound ID | JylSJ5td4iA |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-17(2)16-24-20(22)13-8-6-4-5-7-9-14-21(23)25-19-12-10-11-18(3)15-19/h10-12,15,17H,4-9,13-14,16H2,1-3H3 |
| InChIKey | AHOGFFMTKVTVLG-UHFFFAOYSA-N |
| Mol Weight | 348.5 g/mol |
| Molecular Formula | C21H32O4 |
| Exact Mass | 348.23006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1VyZoggMgfb |
|---|---|
| Name | Sebacic acid, isobutyl 3-methylphenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.230059506 u |
| Formula | C21H32O4 |
| InChI | InChI=1S/C21H32O4/c1-17(2)16-24-20(22)13-8-6-4-5-7-9-14-21(23)25-19-12-10-11-18(3)15-19/h10-12,15,17H,4-9,13-14,16H2,1-3H3 |
| InChIKey | AHOGFFMTKVTVLG-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C(CCCCCC(OC1=CC(C)=CC=C1)=O)CCC(OCC(C)C)=O |