4-(2-METHYLPHENYL)-4-OXOBUTYRIC ACID

The CAS register number of 4-(2-Methylphenyl)-4-oxo-butanoic acid is 6939-36-2. It also can be called as Benzenebutanoic acid, 2-methyl-γ-oxo- and the systematic name about this chemical is 4-(2-methylphenyl)-4-oxobutanoic acid. The molecular formula about this chemical is C₁₁H₁₂O₃ and the molecular weight is 192.21.

Physical properties about 4-(2-Methylphenyl)-4-oxo-butanoic acid are: (1)ACD/LogP: 1.75; (2)ACD/LogD (pH 5.5): 0.74; (3)ACD/BCF (pH 5.5): 1.22; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 20.73; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 43.37Ų; (11)Index of Refraction: 1.542; (12)Molar Refractivity: 51.93 cm³; (13)Molar Volume: 164.8 cm³; (14)Polarizability: 20.58x10^-24cm³; (15)Surface Tension: 46.8 dyne/cm; (16)Enthalpy of Vaporization: 65.28 kJ/mol; (17)Boiling Point: 371.7 °C at 760 mmHg; (18) Vapour Pressure: 3.49E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-(2-methylbenzoyl)acrylic acid at ambient temperature. This reaction will need reagent zinc and solvent acetic acid, H₂O. The reaction time is 3 hour(s). The yield is about 73.8%.

Uses of 4-(2-Methylphenyl)-4-oxo-butanoic acid: it can be used to produce 3-(2-methylbenzoyl)-3-butenoic acid with formaldehyde at temperature of 50 ℃. This reaction will need reagent πperidine, pyridine with reaction time of 6 hours. The yield is about 88.3%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1C)CCC(=O)O
(2)InChI: InChI=1/C11H12O3/c1-8-4-2-3-5-9(8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
(3)InChIKey: XESJRHLXEFHLPK-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C11H12O3/c1-8-4-2-3-5-9(8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
(5)Std. InChIKey: XESJRHLXEFHLPK-UHFFFAOYSA-N