| SpectraBase Compound ID | E4ihtsnJYrf |
|---|---|
| InChI | InChI=1S/C24H46O4/c1-5-7-8-9-10-11-12-13-17-20-27-23(25)18-15-14-16-19-24(26)28-22(4)21(3)6-2/h21-22H,5-20H2,1-4H3 |
| InChIKey | QVSHCHISSSWSBW-UHFFFAOYSA-N |
| Mol Weight | 398.6 g/mol |
| Molecular Formula | C24H46O4 |
| Exact Mass | 398.33961 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HKnYIdWXP00 |
|---|---|
| Name | Pimelic acid, 3-methyl-2-pentyl undecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.339609957 u |
| Formula | C24H46O4 |
| InChI | InChI=1S/C24H46O4/c1-5-7-8-9-10-11-12-13-17-20-27-23(25)18-15-14-16-19-24(26)28-22(4)21(3)6-2/h21-22H,5-20H2,1-4H3 |
| InChIKey | QVSHCHISSSWSBW-UHFFFAOYSA-N |
| Molecular Weight | 398.628 g/mol |
| SMILES | C(OC(C(C)CC)C)(=O)CCCCCC(OCCCCCCCCCCC)=O |