| SpectraBase Compound ID | RjajXXZixB |
|---|---|
| InChI | InChI=1S/C23H36O4/c1-3-4-5-12-18-26-22(24)16-10-8-6-7-9-11-17-23(25)27-21-15-13-14-20(2)19-21/h13-15,19H,3-12,16-18H2,1-2H3 |
| InChIKey | NTIXOHOSPCBQQU-UHFFFAOYSA-N |
| Mol Weight | 376.5 g/mol |
| Molecular Formula | C23H36O4 |
| Exact Mass | 376.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 962JM0r2VPc |
|---|---|
| Name | Sebacic acid, hexyl 3-methylphenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 376.261359635 u |
| Formula | C23H36O4 |
| InChI | InChI=1S/C23H36O4/c1-3-4-5-12-18-26-22(24)16-10-8-6-7-9-11-17-23(25)27-21-15-13-14-20(2)19-21/h13-15,19H,3-12,16-18H2,1-2H3 |
| InChIKey | NTIXOHOSPCBQQU-UHFFFAOYSA-N |
| Molecular Weight | 376.537 g/mol |
| SMILES | C(CCCCCC(OC1=CC(C)=CC=C1)=O)CCC(OCCCCCC)=O |