| SpectraBase Compound ID | 1E1cr72w3B3 |
|---|---|
| InChI | InChI=1S/C23H36O4/c1-2-3-4-5-12-19-26-22(24)17-10-7-11-18-23(25)27-20-13-16-21-14-8-6-9-15-21/h6,8-9,14-15H,2-5,7,10-13,16-20H2,1H3 |
| InChIKey | DPKRHVPRFFYATK-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 | 6mjCSb2n8Lu |
|---|---|
| Name | Pimelic acid, heptyl 3-phenylpropyl 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/c1-2-3-4-5-12-19-26-22(24)17-10-7-11-18-23(25)27-20-13-16-21-14-8-6-9-15-21/h6,8-9,14-15H,2-5,7,10-13,16-20H2,1H3 |
| InChIKey | DPKRHVPRFFYATK-UHFFFAOYSA-N |
| Molecular Weight | 376.537 g/mol |
| SMILES | C(OCCCC1=CC=CC=C1)(=O)CCCCCC(OCCCCCCC)=O |