2,2-DIMETHYL-3,5-HEXANEDIONE

The systematic name of this chemical is 5,5-Dimethylhexane-2,4-dione. With the CAS registry number 7307-04-2, it is also named as 2,4-Hexanedione, 5,5-dimethyl-. The product's categories are C7 to C8; Carbonyl Compounds; Ketones. It is clear colorless to pale yellow liquid which should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.56; (5)ACD/BCF (pH 5.5): 9.14; (6)ACD/BCF (pH 7.4): 9.09; (7)ACD/KOC (pH 5.5): 169.65; (8)ACD/KOC (pH 7.4): 168.72; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.419; (14)Molar Refractivity: 39.13 cm³; (15)Molar Volume: 154.8 cm³; (16)Polarizability: 15.51×10^-24 cm³; (17)Surface Tension: 27.8 dyne/cm; (18)Density: 0.918 g/cm³; (19)Flash Point: 66.7 °C; (20)Enthalpy of Vaporization: 42.7 kJ/mol; (21)Boiling Point: 190.8 °C at 760 mmHg; (22)Vapour Pressure: 0.532 mmHg at 25°C.

Preparation of 5,5-Dimethylhexane-2,4-dione: It can be obtained by 5-Amino-2,2-dimethyl-hexen-4-on-3. This reaction needs reagent H₂SO₄ and solvent ethanol by heating. The reaction time is 2 hours. The yield is 90%.

Uses of 5,5-Dimethylhexane-2,4-dione: It can react with aniline to get 2,2-dimethyl-5-phenylamino-hex-4-en-3-one. This reaction needs solvent diethyl ether.

When you are using this chemical, please be cautious about it as the following:
It is flammable. And it is harmful if swallowed. So people should not breathe vapour and avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(C(C)(C)C)CC(=O)C
2. InChI:InChI=1/C8H14O2/c1-6(9)5-7(10)8(2,3)4/h5H2,1-4H3
3. InChIKey:LCLCVVVHIPPHCG-UHFFFAOYAM