| SpectraBase Compound ID | 4rDSxCTw2bI |
|---|---|
| InChI | InChI=1S/C27H52O4/c1-6-7-8-9-10-11-14-17-20-23-30-25(28)21-18-15-12-13-16-19-22-26(29)31-24(2)27(3,4)5/h24H,6-23H2,1-5H3 |
| InChIKey | JPTJRQDTYYQBFD-UHFFFAOYSA-N |
| Mol Weight | 440.7 g/mol |
| Molecular Formula | C27H52O4 |
| Exact Mass | 440.38656 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JQm3E2z5X6Z |
|---|---|
| Name | Sebacic acid, 3,3-dimethylbut-2-yl undecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.386560150 u |
| Formula | C27H52O4 |
| InChI | InChI=1S/C27H52O4/c1-6-7-8-9-10-11-14-17-20-23-30-25(28)21-18-15-12-13-16-19-22-26(29)31-24(2)27(3,4)5/h24H,6-23H2,1-5H3 |
| InChIKey | JPTJRQDTYYQBFD-UHFFFAOYSA-N |
| Molecular Weight | 440.709 g/mol |
| SMILES | C(CCCCCCCCC(OC(C(C)(C)C)C)=O)(OCCCCCCCCCCC)=O |