| SpectraBase Compound ID | 4yf1Lk1HPQL |
|---|---|
| InChI | InChI=1S/C10H18O3/c1-4-5-6-8(2)9(11)7-10(12)13-3/h8H,4-7H2,1-3H3 |
| InChIKey | KJNABNCKTKJNTQ-UHFFFAOYSA-N |
| Mol Weight | 186.25 g/mol |
| Molecular Formula | C10H18O3 |
| Exact Mass | 186.125594 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2xtaLqjUoQr |
|---|---|
| Name | Octanoic acid, 4-methyl-3-oxo-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 186.125594437 u |
| Formula | C10H18O3 |
| InChI | InChI=1S/C10H18O3/c1-4-5-6-8(2)9(11)7-10(12)13-3/h8H,4-7H2,1-3H3 |
| InChIKey | KJNABNCKTKJNTQ-UHFFFAOYSA-N |
| Molecular Weight | 186.251 g/mol |
| SMILES | CCCCC(C(CC(OC)=O)=O)C |