| SpectraBase Compound ID | 5SvEFDhRRhj |
|---|---|
| InChI | InChI=1S/C12H22O2/c1-5-8-11(9-6-2)14-12(13)10(4)7-3/h7,11H,5-6,8-9H2,1-4H3/b10-7- |
| InChIKey | NAFCAVLYIMSZCQ-YFHOEESVSA-N |
| Mol Weight | 198.31 g/mol |
| Molecular Formula | C12H22O2 |
| Exact Mass | 198.16198 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BBW7RWE0LUY |
|---|---|
| Name | Heptyl angelate, 4- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 198.161979946 u |
| Formula | C12H22O2 |
| InChI | InChI=1S/C12H22O2/c1-5-8-11(9-6-2)14-12(13)10(4)7-3/h7,11H,5-6,8-9H2,1-4H3/b10-7- |
| InChIKey | NAFCAVLYIMSZCQ-YFHOEESVSA-N |
| Molecular Weight | 198.306 g/mol |
| SMILES | C\C=C/(C(=O)OC(CCC)CCC)C |