4-PHENYL-2-BUTYL ACETATE

The 4-Phenyl-2-butyl acetate with the CAS number 10415-88-0 is also called Benzenepropanol, a-methyl-, 1-acetate. The systematic name is 4-phenylbutan-2-yl acetate. Its molecular formula is C₁₂H₁₆O₂. The EINECS registry number is 233-890-6. While using this chemical, you should avoid it contact with skin and eyes.

The properties of the 4-Phenyl-2-butyl acetate are: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.22; (4)ACD/LogD (pH 7.4): 3.22; (5)ACD/BCF (pH 5.5): 164.78; (6)ACD/BCF (pH 7.4): 164.78; (7)ACD/KOC (pH 5.5): 1344.23; (8)ACD/KOC (pH 7.4): 1344.23; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3Ų; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 56.06 cm³; (15)Molar Volume: 192.1 cm³; (16)Polarizability: 22.22×10^-24cm³; (17)Surface Tension: 34.3 dyne/cm; (18)Enthalpy of Vaporization: 51.26 kJ/mol; (19)Vapour Pressure: 0.00547 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of acetic acid anhydride and trimethyl-(1-methyl-3-phenyl-propoxy)-silane. This reaction needs reagent TiCl₄, AgClO₄ and solvent CH₂Cl₂ at ambient temperature. The reaction time is 3.0 hours. The yield is 90%.

Uses: This chemical can react with diethyl-methyl-silane and carbon monoxide to prepare diethylmethyl[(2-methyl-4-phenyl-1-butenyl)oxy]silane. This reaction needs reagent Co₂(CO)₈ and solvent benzene. The reaction pressure is 38000 Pa. The reaction time is 6.0 hours. The yield is 67%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(CCc1ccccc1)C)C
(2)InChI: InChI=1/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
(3)InChIKey: IVEWTAOGAGBQGG-UHFFFAOYAQ