| SpectraBase Compound ID | INLG5qKj1QO |
|---|---|
| InChI | InChI=1S/C20H30O4/c1-3-5-16-23-19(21)14-10-7-11-15-20(22)24-18(4-2)17-12-8-6-9-13-17/h6,8-9,12-13,18H,3-5,7,10-11,14-16H2,1-2H3 |
| InChIKey | VXRVQKTUQMVFAV-UHFFFAOYSA-N |
| Mol Weight | 334.46 g/mol |
| Molecular Formula | C20H30O4 |
| Exact Mass | 334.214409 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HgWwbmXhTtx |
|---|---|
| Name | Pimelic acid, butyl 1-phenylpropyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 334.214409442 u |
| Formula | C20H30O4 |
| InChI | InChI=1S/C20H30O4/c1-3-5-16-23-19(21)14-10-7-11-15-20(22)24-18(4-2)17-12-8-6-9-13-17/h6,8-9,12-13,18H,3-5,7,10-11,14-16H2,1-2H3 |
| InChIKey | VXRVQKTUQMVFAV-UHFFFAOYSA-N |
| Molecular Weight | 334.456 g/mol |
| SMILES | C(CCCC(OCCCC)=O)CC(OC(CC)C1=CC=CC=C1)=O |