| SpectraBase Compound ID | D2TM6PiCv4 |
|---|---|
| InChI | InChI=1S/C31H56O4/c1-3-5-7-9-11-12-13-17-21-25-29-35-31(33)27-23-19-15-14-18-22-26-30(32)34-28-24-20-16-10-8-6-4-2/h3-4,6,8-29H2,1-2H3 |
| InChIKey | IBLXXXAFXKVHCX-UHFFFAOYSA-N |
| Mol Weight | 492.8 g/mol |
| Molecular Formula | C31H56O4 |
| Exact Mass | 492.41786 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FhMYIA6RExB |
|---|---|
| Name | Sebacic acid, dodec-9-ynyl nonyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 492.417860279 u |
| Formula | C31H56O4 |
| InChI | InChI=1S/C31H56O4/c1-3-5-7-9-11-12-13-17-21-25-29-35-31(33)27-23-19-15-14-18-22-26-30(32)34-28-24-20-16-10-8-6-4-2/h3-4,6,8-29H2,1-2H3 |
| InChIKey | IBLXXXAFXKVHCX-UHFFFAOYSA-N |
| Molecular Weight | 492.785 g/mol |
| SMILES | C(CCCCCCOC(CCCCCCCCC(OCCCCCCCCC)=O)=O)CC#CCC |