| SpectraBase Compound ID | FL5J8KrjPCi |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-4-15-24-20(22)11-9-7-5-6-8-10-12-21(23)25-19-14-13-17(2)18(3)16-19/h13-14,16H,4-12,15H2,1-3H3 |
| InChIKey | IKQFWVPGZCYHQT-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 | H1QlSp6zvac |
|---|---|
| Name | Sebacic acid, 3,4-dimethylphenyl propyl 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/c1-4-15-24-20(22)11-9-7-5-6-8-10-12-21(23)25-19-14-13-17(2)18(3)16-19/h13-14,16H,4-12,15H2,1-3H3 |
| InChIKey | IKQFWVPGZCYHQT-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C(CCCCCCC(OC=1C=C(C(C)=CC1)C)=O)CC(OCCC)=O |