| SpectraBase Compound ID | E5NLqehcCSS |
|---|---|
| InChI | InChI=1S/C22H34O4/c1-17(2)16-25-21(23)11-9-7-5-6-8-10-12-22(24)26-20-15-18(3)13-14-19(20)4/h13-15,17H,5-12,16H2,1-4H3 |
| InChIKey | RDEUKMCFXNHEOY-UHFFFAOYSA-N |
| Mol Weight | 362.5 g/mol |
| Molecular Formula | C22H34O4 |
| Exact Mass | 362.24571 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 473JOs6SjYV |
|---|---|
| Name | Sebacic acid, 2,5-dimethylphenyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 362.245709571 u |
| Formula | C22H34O4 |
| InChI | InChI=1S/C22H34O4/c1-17(2)16-25-21(23)11-9-7-5-6-8-10-12-22(24)26-20-15-18(3)13-14-19(20)4/h13-15,17H,5-12,16H2,1-4H3 |
| InChIKey | RDEUKMCFXNHEOY-UHFFFAOYSA-N |
| Molecular Weight | 362.510 g/mol |
| SMILES | C(CCCCC(OC=1C(C)=CC=C(C)C1)=O)CCCC(OCC(C)C)=O |