| SpectraBase Compound ID | 4ookTneHSIm |
|---|---|
| InChI | InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)10(11)12-4/h8-9H,5-7H2,1-4H3 |
| InChIKey | YZXFZYNUDQFVIU-UHFFFAOYSA-N |
| Mol Weight | 172.27 g/mol |
| Molecular Formula | C10H20O2 |
| Exact Mass | 172.14633 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6uQpDu7dF9o |
|---|---|
| Name | Heptanoic acid, 2,6-dimethyl-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 172.146329882 u |
| Formula | C10H20O2 |
| InChI | InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)10(11)12-4/h8-9H,5-7H2,1-4H3 |
| InChIKey | YZXFZYNUDQFVIU-UHFFFAOYSA-N |
| Molecular Weight | 172.268 g/mol |
| SMILES | C(CCCC(C(OC)=O)C)(C)C |