Ethanone,1-(3-ethylphenyl)- (22699-70-3)

The 3-Ethylacetophenone, with the CAS registry number 22699-70-3, has the systematic name of 1-(3-ethylphenyl)ethanone. It is a kind of clear colourless to light yellow liquid, and belongs to the product categories of Aromatic Acetophenones & Derivatives (substituted). The molecular formula of the chemical is C₁₀H₁₂O.

The characteristics of 3-Ethylacetophenone are as followings: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 61.49; (6)ACD/BCF (pH 7.4): 61.49; (7)ACD/KOC (pH 5.5): 663.84; (8)ACD/KOC (pH 7.4): 663.84; (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: 1.507; (14)Molar Refractivity: 45.83 cm³; (15)Molar Volume: 153.7 cm³; (16)Polarizability: 18.16×10^-24cm³; (17)Surface Tension: 33.1 dyne/cm; (18)Density: 0.963 g/cm³; (19)Flash Point: 92.4 °C; (20)Enthalpy of Vaporization: 47.35 kJ/mol; (21)Boiling Point: 236.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0467 mmHg at 25°C.

Preparation of 3-Ethylacetophenone: This chemical can be prepared by acetyl chloride and (3-ethyl-phenyl)-trimethyl-silane. The reaction will need reagent chlorinated aluminium, and the menstruum CH₂Cl₂. The reaction time is 5 hours with temperature 0°C, and the yield is about 86%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation and if swallowed. Therefore, you had better take the following instructions: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer), wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1cc(ccc1)CC)C
(2)InChI: InChI=1/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H,3H2,1-2H3
(3)InChIKey: ZRYRILAFFDKOPB-UHFFFAOYAM