| SpectraBase Compound ID | KdDSNHTnGoW |
|---|---|
| InChI | InChI=1S/C12H22O4/c1-4-7-8-10(5-2)16-12(14)9-11(13)15-6-3/h10H,4-9H2,1-3H3 |
| InChIKey | GOSYKFXPDMRIRB-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 | K3pdsvIOSx2 |
|---|---|
| Name | Malonic acid, ethyl 3-heptyl 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/c1-4-7-8-10(5-2)16-12(14)9-11(13)15-6-3/h10H,4-9H2,1-3H3 |
| InChIKey | GOSYKFXPDMRIRB-UHFFFAOYSA-N |
| Molecular Weight | 230.304 g/mol |
| SMILES | C(OC(CC)CCCC)(CC(OCC)=O)=O |