| SpectraBase Compound ID | FK5RVRJKx0v |
|---|---|
| InChI | InChI=1S/C45H60O4/c1-6-7-8-9-10-15-19-22-26-40(34-38(2)3)37-49-45(46)36-42(41-28-24-29-44(35-41)48-5)27-23-20-17-14-12-11-13-16-18-21-25-39-30-32-43(47-4)33-31-39/h11-14,16-18,20-21,23-25,27-33,35-36,38,40H,6-10,15,19,22,26,34,37H2,1-5H3/b13-11+,14-12+,18-16+,20-17+,25-21+,27-23+,42-36- |
| InChIKey | JYKDQTILBRRDSJ-UPCHLXELSA-N |
| Mol Weight | 665.0 g/mol |
| Molecular Formula | C45H60O4 |
| Exact Mass | 664.44916 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2JYN5CKdqVF |
|---|---|
| Name | Mixture of 2-(9-me-decyl)-5-pentyl- and 2-decyl-5-(4-me-pentyl)-3-meo-phenyl 15-(4-meo-phenyl)-2,4,6,8,10,12,14-pentadecaheptaencarboxylates |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 664.449160408 u |
| Formula | C45H60O4 |
| InChI | InChI=1S/C45H60O4/c1-6-7-8-9-10-15-19-22-26-40(34-38(2)3)37-49-45(46)36-42(41-28-24-29-44(35-41)48-5)27-23-20-17-14-12-11-13-16-18-21-25-39-30-32-43(47-4)33-31-39/h11-14,16-18,20-21,23-25,27-33,35-36,38,40H,6-10,15,19,22,26,34,37H2,1-5H3/b13-11+,14-12+,18-16+,20-17+,25-21+,27-23+,42-36- |
| InChIKey | JYKDQTILBRRDSJ-UPCHLXELSA-N |
| Molecular Weight | 664.971 g/mol |
| SMILES | C(\C=C/(C1=CC(OC)=CC=C1)\C=C\C=C\C=C\C=C\C=C\C=C\C=1C=CC(=CC1)OC)(=O)OCC(CC(C)C)CCCCCCCCCC |