2-Cyclohexen-1-one,5-ethyl-3-methyl- (40920-68-1)

The 3-Methyl-5-ethyl-2-cyclohexen-1-one, with cas registry number 40920-68-1, has the systematic name of 5-ethyl-3-methylcyclohex-2-en-1-one. And it is also named 2-Cyclohexen-1-one, 5-ethyl-3-methyl-.

Physical properties about this chemical are: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 22; (6)ACD/BCF (pH 7.4): 22; (7)ACD/KOC (pH 5.5): 316; (8)ACD/KOC (pH 7.4): 316; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 41.435 cm³; (15)Molar Volume: 151.801 cm³; (16)Polarizability: 16.426×10^-24cm³; (17)Surface Tension: 27.587 dyne/cm; (18)Enthalpy of Vaporization: 44.811 kJ/mol; (19)Vapour Pressure: 0.179 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/C=C(/C)CC(CC)C1
(2)InChI: InChI=1/C9H14O/c1-3-8-4-7(2)5-9(10)6-8/h5,8H,3-4,6H2,1-2H3
(3)InChIKey: XULZXXRNQOYNIW-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C9H14O/c1-3-8-4-7(2)5-9(10)6-8/h5,8H,3-4,6H2,1-2H3
(5)Std. InChIKey: XULZXXRNQOYNIW-UHFFFAOYSA-N