| SpectraBase Compound ID | 7EsX8HwKHAK |
|---|---|
| InChI | InChI=1S/C27H52O4/c1-5-9-11-13-14-15-16-17-18-20-22-24-31-26(29)27(7-3,8-4)25(28)30-23-21-19-12-10-6-2/h5-24H2,1-4H3 |
| InChIKey | KTBBKORKEYRGNU-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 | 109iKn3kMmS |
|---|---|
| Name | Diethylmalonic acid, heptyl tridecyl 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/c1-5-9-11-13-14-15-16-17-18-20-22-24-31-26(29)27(7-3,8-4)25(28)30-23-21-19-12-10-6-2/h5-24H2,1-4H3 |
| InChIKey | KTBBKORKEYRGNU-UHFFFAOYSA-N |
| Molecular Weight | 440.709 g/mol |
| SMILES | CCC(C(OCCCCCCCCCCCCC)=O)(C(OCCCCCCC)=O)CC |