| SpectraBase Compound ID | 85tuwu6bJ8S |
|---|---|
| InChI | InChI=1S/C25H40O4/c1-4-7-8-9-10-11-12-13-14-20-28-24(26)21-16-18-22(19-17-21)25(27)29-23(6-3)15-5-2/h16-19,23H,4-15,20H2,1-3H3 |
| InChIKey | KKPRSBJKSRFFIR-UHFFFAOYSA-N |
| Mol Weight | 404.6 g/mol |
| Molecular Formula | C25H40O4 |
| Exact Mass | 404.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7CPbYbJfQT9 |
|---|---|
| Name | Terephthalic acid, 3-hexyl undecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.292659764 u |
| Formula | C25H40O4 |
| InChI | InChI=1S/C25H40O4/c1-4-7-8-9-10-11-12-13-14-20-28-24(26)21-16-18-22(19-17-21)25(27)29-23(6-3)15-5-2/h16-19,23H,4-15,20H2,1-3H3 |
| InChIKey | KKPRSBJKSRFFIR-UHFFFAOYSA-N |
| Molecular Weight | 404.591 g/mol |
| SMILES | C1=CC(=CC=C1C(OCCCCCCCCCCC)=O)C(OC(CCC)CC)=O |