| SpectraBase Compound ID | 9uXWBijgjj3 |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-3-4-17-24-20(22)15-9-7-5-6-8-10-16-21(23)25-19-14-12-11-13-18(19)2/h11-14H,3-10,15-17H2,1-2H3 |
| InChIKey | IATIGIXOALUGCL-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 | LPLIz8OMR0Q |
|---|---|
| Name | Sebacic acid, butyl 2-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/c1-3-4-17-24-20(22)15-9-7-5-6-8-10-16-21(23)25-19-14-12-11-13-18(19)2/h11-14H,3-10,15-17H2,1-2H3 |
| InChIKey | IATIGIXOALUGCL-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C(CCCCCCC(OC=1C(C)=CC=CC1)=O)CC(OCCCC)=O |