1-(4-Butylphenyl)ethan-1-one

The Ethanone,1-(4-butylphenyl)-, with CAS registry number 37920-25-5, belongs to the following product categories: (1)Aromatic Acetophenones & Derivatives (substituted); (2)Phenyls & Phenyl-Het; (3)Acetophenones (Building Blocks for Liquid Crystals); (4)Building Blocks for Liquid Crystals; (5)Functional Materials; (6)Phenyls & Phenyl-Het; (7)C11 to C12; (8)Carbonyl Compounds; (9)Ketones. It has the systematic name of 1-(4-butylphenyl)ethanone. What's more, its EINECS is 253-715-7.

Physical properties of Ethanone,1-(4-butylphenyl)-: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.72; (5)ACD/BCF (pH 5.5): 394.9; (6)ACD/BCF (pH 7.4): 394.9; (7)ACD/KOC (pH 5.5): 2512.88; (8)ACD/KOC (pH 7.4): 2512.88; (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: 1.501; (14)Molar Refractivity: 55.09 cm³; (15)Molar Volume: 186.7 cm³; (16)Polarizability: 21.84×10^-24cm³; (17)Surface Tension: 33.2 dyne/cm; (18)Enthalpy of Vaporization: 51.34 kJ/mol; (19)Vapour Pressure: 0.00522 mmHg at 25°C.

Preparation: this chemical can be prepared by tetrabutylstannane and 4-{[(4-fluorophenyl)sulfonyl]oxy}-1-acetophenone. This reaction will need reagents Ph₂PCH₃, LiCl and solvent dimethylformamide. The reaction time is 26 hour(s) with reaction temperature of 120 ℃. The yield is about 67%.

Uses of Ethanone,1-(4-butylphenyl)-: it can be used to produce 1,3-bis-(4-butyl-phenyl)-propane-1,3-dione. This reaction will need reagent NaOH. The yield is about 87%.

When you are using this chemical, please be cautious about it as the following:
The Trimesic acid irritates to eyes, respiratory system and skin. This chemical is harmful if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. Do not breathe vapour. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(cc1)CCCC)C
(2)InChI: InChI=1/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3
(3)InChIKey: MQESVSITPLILCO-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3
(5)Std. InChIKey: MQESVSITPLILCO-UHFFFAOYSA-N