| SpectraBase Compound ID | 7xPBoEQJbPn |
|---|---|
| InChI | InChI=1S/C27H52O4/c1-22(2)12-10-14-24(5)18-20-30-26(28)16-8-7-9-17-27(29)31-21-19-25(6)15-11-13-23(3)4/h22-25H,7-21H2,1-6H3 |
| InChIKey | SNRQTBKMBPVSSZ-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 | 5mMbSThUpyM |
|---|---|
| Name | Pimelic acid, di(3,7-dimethyloctyl) 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/c1-22(2)12-10-14-24(5)18-20-30-26(28)16-8-7-9-17-27(29)31-21-19-25(6)15-11-13-23(3)4/h22-25H,7-21H2,1-6H3 |
| InChIKey | SNRQTBKMBPVSSZ-UHFFFAOYSA-N |
| Molecular Weight | 440.709 g/mol |
| SMILES | C(OCCC(C)CCCC(C)C)(=O)CCCCCC(OCCC(CCCC(C)C)C)=O |