| SpectraBase Compound ID | 3A6FyP3RCvE |
|---|---|
| InChI | InChI=1S/C27H52O4/c1-4-7-9-10-13-16-19-23-30-26(28)21-17-14-11-12-15-18-22-27(29)31-24-25(6-3)20-8-5-2/h25H,4-24H2,1-3H3 |
| InChIKey | NWWSFSWXVYZYQB-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 | LHmcMHNQV1K |
|---|---|
| Name | Sebacic acid, 2-ethylhexyl nonyl 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/c1-4-7-9-10-13-16-19-23-30-26(28)21-17-14-11-12-15-18-22-27(29)31-24-25(6-3)20-8-5-2/h25H,4-24H2,1-3H3 |
| InChIKey | NWWSFSWXVYZYQB-UHFFFAOYSA-N |
| Molecular Weight | 440.709 g/mol |
| SMILES | C(CCCCCCC(OCC(CCCC)CC)=O)CC(OCCCCCCCCC)=O |