ethyl 2-phenylbutyrate

The Benzeneacetic acid, a-ethyl-, ethyl ester, with its CAS registry number 119-43-7, has the IUPAC name of ethyl 2-phenylbutanoate. And it has the molecular formula of C₁₂H₁₆O₂ and the molecular weight of 192.25.

The characteristics of Benzeneacetic acid, a-ethyl-, ethyl ester are as follows: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)ACD/BCF (pH 5.5): 216.67; (6)ACD/BCF (pH 7.4): 216.67; (7)ACD/KOC (pH 5.5): 1635.2; (8)ACD/KOC (pH 7.4): 1635.2; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Ų; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 56.11 cm³; (15)Molar Volume: 192.5 cm³; (16)Polarizability: 22.24×10^-24cm³; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 0.998 g/cm³; (19)Flash Point: 97.1 °C; (20)Enthalpy of Vaporization: 48.87 kJ/mol; (21)Boiling Point: 251.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0205 mmHg at 25°C; (23)Exact Mass: 192.11503; (24)MonoIsotopic Mass: 192.11503; (25)Topological Polar Surface Area: 26.3; (26)Heavy Atom Count: 14; (27)Complexity: 171; (28)Undefined Atom StereoCenter Count: 1; (29)Covalently-Bonded Unit Count: 1; (30)Feature 3D Acceptor Count: 1; (31)Feature 3D Hydrophobe Count: 1; (32)Feature 3D Ring Count: 1.

Use of this chemical: Benzeneacetic acid, a-ethyl-, ethyl ester could react to produce 2-(4-nitro-phenyl)-butyric acid ethyl ester, and it happens in the reagent of conc. H₂SO₄, HNO₃ for about 2 hours.

Production method of this chemical: 2-Phenyl-butyric acid could react with ethanol to produce 2-phenyl-butyric acid ethyl ester, and it happens in the reagent of conc. H₂SO₄ in the condition of heating for about 5 hours.

 
What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CCC(C1=CC=CC=C1)C(=O)OCC
(2)InChI: InChI=1S/C12H16O2/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
(3)InChIKey: CLLUFLLBRNCOLB-UHFFFAOYSA-N