| SpectraBase Compound ID | 1PqMAQkGyBi |
|---|---|
| InChI | InChI=1S/C22H32O5/c1-2-3-4-5-6-10-17-26-21(24)11-8-7-9-12-22(25)27-20-15-13-19(18-23)14-16-20/h13-16,18H,2-12,17H2,1H3 |
| InChIKey | RWNCPPSDPRBUEP-UHFFFAOYSA-N |
| Mol Weight | 376.5 g/mol |
| Molecular Formula | C22H32O5 |
| Exact Mass | 376.224974 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I4SqpwLabio |
|---|---|
| Name | Pimelic acid, 4-formylphenyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 376.224974125 u |
| Formula | C22H32O5 |
| InChI | InChI=1S/C22H32O5/c1-2-3-4-5-6-10-17-26-21(24)11-8-7-9-12-22(25)27-20-15-13-19(18-23)14-16-20/h13-16,18H,2-12,17H2,1H3 |
| InChIKey | RWNCPPSDPRBUEP-UHFFFAOYSA-N |
| Molecular Weight | 376.493 g/mol |
| SMILES | C(OC1=CC=C(C=C1)C=O)(=O)CCCCCC(OCCCCCCCC)=O |