| SpectraBase Compound ID | 7lkWQSr1Ddj |
|---|---|
| InChI | InChI=1S/C23H36O4/c1-6-9-10-11-12-13-17-26-21(24)23(7-2,8-3)22(25)27-20-16-14-15-18(4)19(20)5/h14-16H,6-13,17H2,1-5H3 |
| InChIKey | XAZJYKVLHMERCK-UHFFFAOYSA-N |
| Mol Weight | 376.5 g/mol |
| Molecular Formula | C23H36O4 |
| Exact Mass | 376.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 77BBqWZ9si7 |
|---|---|
| Name | Diethylmalonic acid, 2,3-dimethylphenyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 376.261359635 u |
| Formula | C23H36O4 |
| InChI | InChI=1S/C23H36O4/c1-6-9-10-11-12-13-17-26-21(24)23(7-2,8-3)22(25)27-20-16-14-15-18(4)19(20)5/h14-16H,6-13,17H2,1-5H3 |
| InChIKey | XAZJYKVLHMERCK-UHFFFAOYSA-N |
| Molecular Weight | 376.537 g/mol |
| SMILES | CCC(C(OCCCCCCCC)=O)(C(OC1=C(C(=CC=C1)C)C)=O)CC |