| SpectraBase Compound ID | IxN7srO8Ato |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-3-5-12-17-24-20(22)15-10-7-11-16-21(23)25-19(4-2)18-13-8-6-9-14-18/h6,8-9,13-14,19H,3-5,7,10-12,15-17H2,1-2H3 |
| InChIKey | AQWWBJKNHWTZMF-UHFFFAOYSA-N |
| Mol Weight | 348.5 g/mol |
| Molecular Formula | C21H32O4 |
| Exact Mass | 348.23006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KPWIyHudieX |
|---|---|
| Name | Pimelic acid, pentyl 1-phenylpropyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.230059506 u |
| Formula | C21H32O4 |
| InChI | InChI=1S/C21H32O4/c1-3-5-12-17-24-20(22)15-10-7-11-16-21(23)25-19(4-2)18-13-8-6-9-14-18/h6,8-9,13-14,19H,3-5,7,10-12,15-17H2,1-2H3 |
| InChIKey | AQWWBJKNHWTZMF-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C(CCCC(OCCCCC)=O)CC(OC(CC)C1=CC=CC=C1)=O |