2-ethoxycyclohex-2-en-1-one

The 2-Cyclohexen-1-one, 2-ethoxy-, with the CAS registry number 29941-82-0, is also known as 2-Ethoxy-2-cyclohexen-1-one. Its EINECS registry number is 249-966-7. This chemical's molecular formula is C₈H₁₂O₂ and molecular weight is 140.1797. What's more, its IUPAC name is 2-Ethoxycyclohex-2-en-1-one.

Physical properties about 2-Cyclohexen-1-one, 2-ethoxy- are: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.99; (4)ACD/LogD (pH 7.4): 0.99; (5)ACD/BCF (pH 5.5): 3.33; (6)ACD/BCF (pH 7.4): 3.33; (7)ACD/KOC (pH 5.5): 82.39; (8)ACD/KOC (pH 7.4): 82.39; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 38.57 cm³; (15)Molar Volume: 138.8 cm³; (16)Polarizability: 15.29×10^-24 cm³; (17)Surface Tension: 31.9 dyne/cm; (18)Density: 1 g/cm³; (19)Flash Point: 108.2 °C; (20)Enthalpy of Vaporization: 48.35 kJ/mol; (21)Boiling Point: 246.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0273 mmHg at 25 °C.

Preparation of 2-Cyclohexen-1-one, 2-ethoxy-: this chemical is prepared by reaction of Cyclohexane-1,2-dione with Ethanol by heating. The reaction needs reagent p-TsOH•H₂O and solvent Benzene. The reaction time is 16 hours. The yield is about 42 %.

Uses of 2-Cyclohexen-1-one, 2-ethoxy-: it is used to produce other chemicals. For example, it is used to produce 3-(4-Chloro-phenyl)-2-ethoxy-cyclohex-2-enone. This reaction needs reagents iPr₂NEt, (o-Tol)₃P, H₂O. Meanwhile, it needs solvent Dimethylformamide and catalyst Pd(OAc)₂. The reaction time is 48 hours with reaction temperature of 100 °C. The yield is about 72 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1C(\OCC)=C/CCC1
(2) InChI: InChI=1/C8H12O2/c1-2-10-8-6-4-3-5-7(8)9/h6H,2-5H2,1H3
(3) InChIKey: PJLUWPNLDKJSCF-UHFFFAOYAO