3-CHLORO-5,5-DIMETHYL-2-CYCLOHEXEN-1-ONE

The 2-Cyclohexen-1-one,3-chloro-5,5-dimethyl-, with the CAS registry number 17530-69-7, has the systematic name and IUPAC name of 3-chloro-5,5-dimethylcyclohex-2-en-1-one. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₈H₁₁ClO.

The characteristics of 2-Cyclohexen-1-one,3-chloro-5,5-dimethyl- are as followings: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 11.02; (6)ACD/BCF (pH 7.4): 11.02; (7)ACD/KOC (pH 5.5): 193.93; (8)ACD/KOC (pH 7.4): 193.93; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 41.67 cm³; (15)Molar Volume: 144.5 cm³; (16)Polarizability: 16.52×10^-24cm³; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 1.09 g/cm³; (19)Flash Point: 104.8 °C; (20)Enthalpy of Vaporization: 45.4 kJ/mol; (21)Boiling Point: 217.7 °C at 760 mmHg; (22)Vapour Pressure: 0.131 mmHg at 25°C. 

Uses of 2-Cyclohexen-1-one,3-chloro-5,5-dimethyl-: It can react with 4-fluoro-phenol to produce 3-(4-fluoro-phenoxy)-5,5-dimethyl-cyclohex-2-enone. And the yield is about 80%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1\C=C(\Cl)CC(C)(C)C1
(2)InChI: InChI=1/C8H11ClO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5H2,1-2H3
(3)InChIKey: PJYTYJGMJDIKEJ-UHFFFAOYAG