| SpectraBase Compound ID | 9PlPZATY4qj |
|---|---|
| InChI | InChI=1S/C12H22O4/c1-5-6-15-11(13)8-12(14)16-10(4)7-9(2)3/h9-10H,5-8H2,1-4H3 |
| InChIKey | DQPUVBYSHOIARO-UHFFFAOYSA-N |
| Mol Weight | 230.3 g/mol |
| Molecular Formula | C12H22O4 |
| Exact Mass | 230.151809 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6gU4W6YvhLL |
|---|---|
| Name | Malonic acid, 4-methylpent-2-yl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 230.151809184 u |
| Formula | C12H22O4 |
| InChI | InChI=1S/C12H22O4/c1-5-6-15-11(13)8-12(14)16-10(4)7-9(2)3/h9-10H,5-8H2,1-4H3 |
| InChIKey | DQPUVBYSHOIARO-UHFFFAOYSA-N |
| Molecular Weight | 230.304 g/mol |
| SMILES | C(OC(C)CC(C)C)(CC(OCCC)=O)=O |