4,4-dimethyl-1-phenylpent-1-en-3-one

The 1-Penten-3-one,4,4-dimethyl-1-phenyl-, with the CAS registry number 538-44-3, is also known as 4,4-Dimethyl-1-phenyl-pent-1-en-3-one and Ketone, tert-butyl styryl. Its EINECS registry number is 208-693-3. This chemical's molecular formula is C₁₃H₁₆O and molecular weight is 188.2655. What's more, both its IUPAC name and systematic name are the same which is called (1E)-4,4-Dimethyl-1-phenylpent-1-en-3-one.

Physical properties about this chemical are: (1)ACD/LogP: 3.40; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.4; (4)ACD/LogD (pH 7.4): 3.4; (5)ACD/BCF (pH 5.5): 226.35; (6)ACD/BCF (pH 7.4): 226.35; (7)ACD/KOC (pH 5.5): 1687.18; (8)ACD/KOC (pH 7.4): 1687.18; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07Ų; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 60.66 cm³; (15)Molar Volume: 193.6 cm³; (16)Surface Tension: 34.5 dyne/cm; (17)Density: 0.972 g/cm³; (18)Flash Point: 108.4 °C; (19)Enthalpy of Vaporization: 53.58 kJ/mol; (20)Boiling Point: 296 °C at 760 mmHg; (21)Vapour Pressure: 0.00147 mmHg at 25 °C.

Uses of 1-Penten-3-one,4,4-dimethyl-1-phenyl-: it is used to produce other chemicals. For example, it is used to produce 2,2-Dimethyl-5-phenyl-pentan-3-one.

The reaction occurs with reagent Catecholborane and solvent Tetrahydrofuran. The yield is 94%.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(\C=C\c1ccccc1)C(C)(C)C
(2) InChI: InChI=1/C13H16O/c1-13(2,3)12(14)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
(3) InChIKey: YHFHIZDYJXYXOJ-MDZDMXLPBZ