2-Cyclohexen-1-one,3-methyl-5-pentyl- (42161-41-1)

The 3-Methyl-5-pentyl-2-cyclohexen-1-one, with the cas registry number 42161-41-1, has the systematic name of 2-cyclohexen-1-one, 3-methyl-5-pentyl-. And the molecular formula of the chemical is C₁₂H₂₀O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.66; (4)ACD/LogD (pH 7.4): 3.66; (5)ACD/BCF (pH 5.5): 354.63; (6)ACD/BCF (pH 7.4): 354.63; (7)ACD/KOC (pH 5.5): 2326.66; (8)ACD/KOC (pH 7.4): 2326.66; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 55.33 cm³; (15)Molar Volume: 201.3 cm³; (16)Polarizability: 21.93×10^-24cm³; (17)Surface Tension: 29.2 dyne/cm; (18)Density: 0.895 g/cm³; (19)Flash Point: 114.3 °C; (20)Enthalpy of Vaporization: 50.66 kJ/mol; (21)Boiling Point: 268.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00767 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCCCCC1CC(=CC(=O)C1)C
(2)InChI: InChI=1/C12H20O/c1-3-4-5-6-11-7-10(2)8-12(13)9-11/h8,11H,3-7,9H2,1-2H3
(3)InChIKey: BMUDGWMQAIVVST-UHFFFAOYAO