(1S,2S,3R)-Diethyl 3-(4-fluorophenyl)-4-oxocyclohexane-1,2-dicarboxylate CAS 860642-62-2
| CAS No. | 860642-62-2 |
| Molecular Formula | C18H21FO5 |
| Molecular Weight | 336.35 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
(1S,2S,3R)-Diethyl 3-(4-fluorophenyl)-4-oxocyclohexane-1,2-dicarboxylate (CAS 860642-62-2), molecular formula C18H21FO5 and molecular weight 336.35 g/mol, is a CATO reference standard with documented purity and traceability.
Based on its molecular formula C18H21FO5, (1S,2S,3R)-Diethyl 3-(4-fluorophenyl)-4-oxocyclohexane-1,2-dicarboxylate contains a flavonoid core, a hydroxyl group, an ether linkage, fluorine substitution; these features give the compound characteristic absorption bands in UV spectroscopy. The molecular weight of 336.35 g/mol is directly relevant to the identification of the molecular ion in mass spectrometry. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
Physical & Chemical Properties
| Molecular Formula | C18H21FO5 |
| Molecular Weight | 336.35 g/mol |
| Appearance | Pale yellow to yellow crystalline powder. (slight halide-like odor) |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in methanol, acetonitrile, DMSO, water (slightly soluble) |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 8.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1987 |
| Halogen Content | F-containing |
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