1,3-Cyclohexanedione,5-(3,4-dimethoxyphenyl)- (190064-28-9)

The 5-(3,4-Dimethoxyphenyl)cyclohexane-1,3-dione, with the CAS registry number 190064-28-9, is also known as 1,3-Cyclohexanedione,5-(3,4-dimethoxyphenyl)- and 5-[3,4-(Dimethoxy)phenyl]-1,3-cyclohexanedione. It belongs to the product categories of Chiral Building Blocks; Ketones and Organic Building Blocks. This chemical's molecular formula is C₁₄H₁₆O₄ and molecular weight is 248.27. What's more, both its IUPAC name and systematic name are the same which is called 5-(3,4-Dimethoxyphenyl)cyclohexane-1,3-dione.

Physical properties about 5-(3,4-Dimethoxyphenyl)cyclohexane-1,3-dione are: (1) ACD/LogP: 0.72; (2) # of Rule of 5 Violations: 0; (3) #H bond acceptors: 4; (4) #H bond donors: 0; (5) #Freely Rotating Bonds: 3; (6) Polar Surface Area: 52.6 Å²; (7) Index of Refraction: 1.533; (8) Molar Refractivity: 65.73 cm³; (9) Molar Volume: 211.6 cm³; (10) Surface Tension: 42.4 dyne/cm; (11) Density: 1.173 g/cm³; (12) Flash Point: 184.1 °C; (13) Enthalpy of Vaporization: 66.41 kJ/mol; (14) Boiling Point: 411.6 °C at 760 mmHg; (15) Vapour Pressure: 5.52E-07 mmHg at 25 °C; (16) Melting Point: 166-170 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2CC(c1cc(OC)c(OC)cc1)CC(=O)C2
(2) InChI: InChI=1/C14H16O4/c1-17-13-4-3-9(7-14(13)18-2)10-5-11(15)8-12(16)6-10/h3-4,7,10H,5-6,8H2,1-2H3
(3) InChIKey: IRKIDJHFWYGNFG-UHFFFAOYAG