4433-88-9

3-Oxo-2-phenylbutanoic acid is an organic compound with the formula C₁₀H₁₀O₃, and its systematic name is the same with the product name. With the CAS registry number 4433-88-9, it is also named as 2-Phenylacetoacetic acid. In addition, the molecular weight is 151.37.

Physical properties of 3-Oxo-2-phenylbutanoic acid are: (1)ACD/LogP: 1.352; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.06; (4)ACD/LogD (pH 7.4): -2.30; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 54.37 Å²; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 46.665 cm³; (15)Molar Volume: 147.758 cm³; (16)Polarizability: 18.499×10^-24cm³; (17)Surface Tension: 48.02 dyne/cm; (18)Density: 1.206 g/cm³; (19)Flash Point: 151.374 °C; (20)Enthalpy of Vaporization: 57.383 kJ/mol; (21)Boiling Point: 303.162 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Uses of 3-Oxo-2-phenylbutanoic acid: it can be used to produce 2,2,6-trimethyl-5-phenyl-[1,3]dioxin-4-one at the temperature of 0 °C. It will need reagents conc. sulfuric acid, acetic anhydride with the reaction time of 12 hours. The yield is about 89%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(C(C)=O)c1ccccc1
(2)Std. InChI: InChI=1S/C10H10O3/c1-7(11)9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)
(3)Std. InChIKey: LDXZZEGPQASJSK-UHFFFAOYSA-N