| SpectraBase Compound ID | 97VrwiCiFV0 |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-4-5-11-16-24-20(22)14-7-6-8-15-21(23)25-19-13-10-9-12-18(19)17(2)3/h9-10,12-13,17H,4-8,11,14-16H2,1-3H3 |
| InChIKey | VWULRSFNQRSCNZ-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 | FeV7Q4xD9qn |
|---|---|
| Name | Pimelic acid, 2-isopropylphenyl pentyl 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/c1-4-5-11-16-24-20(22)14-7-6-8-15-21(23)25-19-13-10-9-12-18(19)17(2)3/h9-10,12-13,17H,4-8,11,14-16H2,1-3H3 |
| InChIKey | VWULRSFNQRSCNZ-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C(CCCC(OCCCCC)=O)CC(OC1=CC=CC=C1C(C)C)=O |