5-METHYLCYCLOHEXANE-1,3-DIONE

This chemical is called 5-Methylcyclohexane-1,3-dione, and it can also be named as 1,3-Cyclohexanedione, 5-methyl-. With the molecular formula of C₇H₁₀O₂, its molecular weight is 126.15. The CAS registry number of this chemical is 4341-24-6, and its product categories are C7 to C8; Carbonyl Compounds; Ketones. In addition, this chemical is white to beige crystals or powder.

Other characteristics of the 5-Methylcyclohexane-1,3-dione can be summarised as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/LogD (pH 5.5): -0.81; (3)ACD/LogD (pH 7.4): -2.36; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.56; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 34.14 Å²; (12)Index of Refraction: 1.458; (13)Molar Refractivity: 32.63 cm³; (14)Molar Volume: 119.4 cm³; (15)Polarizability: 12.93×10^-24cm³; (16)Surface Tension: 34.3 dyne/cm; (17)Density: 1.056 g/cm³; (18)Flash Point: 85.9 °C; (19)Enthalpy of Vaporization: 47.25 kJ/mol; (20)Boiling Point: 235.7 °C at 760 mmHg; (21)Vapour Pressure: 0.0494 mmHg at 25°C.

Production method of this chemical: The 5-Methylcyclohexane-1,3-dione could be obtained by the reactant of 5-methyl-benzene-1,3-diol. This reaction needs the reagent of H₂, NaOH, and the solvent of H₂O. The yield is 80 %. In addition, this reaction should be taken for 5 hours at the temperature of 50 °C.

Uses of this chemical: The 5-Methylcyclohexane-1,3-dione could react with iodomethane, and obtain the 2,5-dimethyl-cyclohexane-1,3-dione. This reaction needs the reagent of aq. 4 N NaOH. The yield is 72 %. In additon, this reaction should be taken for 20 hours. The other condition is heating. 

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin, so you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

You can still convert the following datas into molecular structure: 
1.SMILES: O=C1CC(C)CC(=O)C1
2.InChI: InChI=1/C7H10O2/c1-5-2-6(8)4-7(9)3-5/h5H,2-4H2,1H3
3.InChIKey: DMIIMPQQPXUKOO-UHFFFAOYAZ