5-ISOPROPYL-1,3-CYCLOHEXANEDIONE

The 1,3-Cyclohexanedione,5-(1-methylethyl)-, with the CAS registry number 18456-87-6, is also known as 5-Isopropyl-1,3-cyclohexanedione. It belongs to the product categories of C₉; Carbonyl Compounds; Ketones. This chemical's molecular formula is C₉H₁₄O₂ and molecular weight is 154.21. What's more, its systematic name is 5-(Propan-2-yl)cyclohexane-1,3-dione. It is harmful to water, so you should assure that the undiluted product never contact with underground water, water channel and sewerage system and you can't pour it into the environment without the permission of the government. What's more, the product should be sealed and stored in containers which are placed in cool, ventilated and dry places at normal temperature. Besides, it should be protected from light.

Physical properties of 1,3-Cyclohexanedione,5-(1-methylethyl)- are: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.03; (4)ACD/LogD (pH 7.4): -1.52; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.42; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 41.79 cm³; (15)Molar Volume: 151.5 cm³; (16)Polarizability: 16.56×10^-24 cm³; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 1.017 g/cm³; (19)Flash Point: 95.6 °C; (20)Enthalpy of Vaporization: 49.67 kJ/mol; (21)Boiling Point: 259.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0132 mmHg at 25°C.

Uses of 1,3-Cyclohexanedione,5-(1-methylethyl)-: it can be used to produce 7-chloro-10-hydroxy-3-isopropyl-3,4-dihydro-2H,10H-acridine-1,9-dione at the temperature of 80 °C. It will need reagent conc. HCl and solvent acetic acid. The yield is about 73%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CC(=O)CC(C(C)C)C1
(2)InChI: InChI=1S/C9H14O2/c1-6(2)7-3-8(10)5-9(11)4-7/h6-7H,3-5H2,1-2H3
(3)InChIKey: DUKZQEYDAFUJMK-UHFFFAOYSA-N