| SpectraBase Compound ID | H6cdb0PztOz |
|---|---|
| InChI | InChI=1S/C27H52O4/c1-5-7-8-9-10-11-12-13-14-15-16-20-23-30-26(28)21-18-17-19-22-27(29)31-25(4)24(3)6-2/h24-25H,5-23H2,1-4H3 |
| InChIKey | BSOUKGXHJMQRLR-UHFFFAOYSA-N |
| Mol Weight | 440.7 g/mol |
| Molecular Formula | C27H52O4 |
| Exact Mass | 440.38656 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CZuXyKEl2hY |
|---|---|
| Name | Pimelic acid, 3-methyl-2-pentyl tetradecyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.386560150 u |
| Formula | C27H52O4 |
| InChI | InChI=1S/C27H52O4/c1-5-7-8-9-10-11-12-13-14-15-16-20-23-30-26(28)21-18-17-19-22-27(29)31-25(4)24(3)6-2/h24-25H,5-23H2,1-4H3 |
| InChIKey | BSOUKGXHJMQRLR-UHFFFAOYSA-N |
| Molecular Weight | 440.709 g/mol |
| SMILES | C(OC(C(C)CC)C)(=O)CCCCCC(OCCCCCCCCCCCCCC)=O |