| SpectraBase Compound ID | LIxb3oKduDJ |
|---|---|
| InChI | InChI=1S/C21H26O4/c1-16(2)15-24-20(22)10-4-3-5-11-21(23)25-19-13-12-17-8-6-7-9-18(17)14-19/h6-9,12-14,16H,3-5,10-11,15H2,1-2H3 |
| InChIKey | ITQMFUWYVHXOOR-UHFFFAOYSA-N |
| Mol Weight | 342.44 g/mol |
| Molecular Formula | C21H26O4 |
| Exact Mass | 342.183109 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ApOQ3bdS2Y4 |
|---|---|
| Name | Pimelic acid, isobutyl 2-naphthyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 342.183109313 u |
| Formula | C21H26O4 |
| InChI | InChI=1S/C21H26O4/c1-16(2)15-24-20(22)10-4-3-5-11-21(23)25-19-13-12-17-8-6-7-9-18(17)14-19/h6-9,12-14,16H,3-5,10-11,15H2,1-2H3 |
| InChIKey | ITQMFUWYVHXOOR-UHFFFAOYSA-N |
| Molecular Weight | 342.435 g/mol |
| SMILES | C(OC1=CC=C2C(=C1)C=CC=C2)(=O)CCCCCC(OCC(C)C)=O |