1-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-1-one (2376-92-3)

The 1-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-1-one, with the cas registry number 2376-92-3, is also called 1-(2,6,6-Trimethyl-1-cyclohexenyl)-2-buten-1-one. The molecular formula of the chemical is C₁₃H₂₀O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.4; (4)ACD/LogD (pH 7.4): 4.4; (5)ACD/BCF (pH 5.5): 1294.73; (6)ACD/BCF (pH 7.4): 1294.73; (7)ACD/KOC (pH 5.5): 5878.89; (8)ACD/KOC (pH 7.4): 5878.89; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 59.82 cm³; (15)Molar Volume: 212 cm³; (16)Polarizability: 23.71×10^-24cm³; (17)Surface Tension: 28.6 dyne/cm; (18)Density: 0.907 g/cm³; (19)Flash Point: 108 °C; (20)Enthalpy of Vaporization: 50.94 kJ/mol; (21)Boiling Point: 271.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00655 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(/C1=C(/CCCC1(C)C)C)C=CC
(2)InChI: InChI=1/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3
(3)InChIKey: BGTBFNDXYDYBEY-UHFFFAOYAI