| SpectraBase Compound ID | FBqptSa6pXV |
|---|---|
| InChI | InChI=1S/C27H52O4/c1-4-7-9-10-11-12-13-14-15-19-24-30-26(28)22-17-16-18-23-27(29)31-25(20-6-3)21-8-5-2/h25H,4-24H2,1-3H3 |
| InChIKey | CVQLWRSPIZOVNL-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 | B66CBPvsG2E |
|---|---|
| Name | Pimelic acid, dodecyl 4-octyl 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/c1-4-7-9-10-11-12-13-14-15-19-24-30-26(28)22-17-16-18-23-27(29)31-25(20-6-3)21-8-5-2/h25H,4-24H2,1-3H3 |
| InChIKey | CVQLWRSPIZOVNL-UHFFFAOYSA-N |
| Molecular Weight | 440.709 g/mol |
| SMILES | C(OC(CCCC)CCC)(=O)CCCCCC(OCCCCCCCCCCCC)=O |