3,4-DIACETYL-2,5-HEXANEDIONE

The 2,5-Hexanedione,3,4-diacetyl-, with the CAS registry number 5027-32-7, is also known as 3,4-Diacetyl-2,5-dioxohexane. Its EINECS number is 225-718-3. This chemical's molecular formula is C₁₀H₁₄O₄ and molecular weight is 198.22. What's more, its systematic name is 3,4-diacetylhexane-2,5-dione. 

Physical properties of 2,5-Hexanedione,3,4-diacetyl- are: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 72.92; (6)ACD/BCF (pH 7.4): 64.55; (7)ACD/KOC (pH 5.5): 749.58; (8)ACD/KOC (pH 7.4): 663.58; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 68.28 Å²; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 48.41 cm³; (15)Molar Volume: 182.8 cm³; (16)Polarizability: 19.19×10^-24cm³; (17)Surface Tension: 35 dyne/cm; (18)Density: 1.084 g/cm³; (19)Flash Point: 146.9 °C; (20)Enthalpy of Vaporization: 60.09 kJ/mol; (21)Boiling Point: 355.7 °C at 760 mmHg; (22)Vapour Pressure: 3.07E-05 mmHg at 25°C.

Preparation of 2,5-Hexanedione,3,4-diacetyl-: this chemical can be prepared by pentane-2,4-dione at the temperature of 5 °C. This reaction will need reagent cerium ammonium nitrate and solvent methanol with the reaction time of 1 hour. The yield is about 80%.

Uses of 2,5-Hexanedione,3,4-diacetyl-: it can be used to produce 1-(4-acetyl-2,5-dimethyl-1-p-tolyl-1H-pyrrol-3-yl)-ethanone by heating. It will need reagent aqueous acetic acid with the reaction time of 5.5 hours. The yield is about 84%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C(C(C(=O)C)C(=O)C)C(=O)C
(2)InChI: InChI=1S/C10H14O4/c1-5(11)9(6(2)12)10(7(3)13)8(4)14/h9-10H,1-4H3
(3)InChIKey: CSKRBHOAJUMOKJ-UHFFFAOYSA-N