| SpectraBase Compound ID | 4QxtoPB97BT |
|---|---|
| InChI | InChI=1S/C20H30O4/c1-17(2)16-24-20(22)14-8-4-7-13-19(21)23-15-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,17H,4,7-9,12-16H2,1-2H3 |
| InChIKey | ABXHZADKXGMHRD-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 | DIizmRsYTe4 |
|---|---|
| Name | Pimelic acid, isobutyl 3-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/c1-17(2)16-24-20(22)14-8-4-7-13-19(21)23-15-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,17H,4,7-9,12-16H2,1-2H3 |
| InChIKey | ABXHZADKXGMHRD-UHFFFAOYSA-N |
| Molecular Weight | 334.456 g/mol |
| SMILES | C(OCCCC1=CC=CC=C1)(=O)CCCCCC(OCC(C)C)=O |