Basic information
- Name:
Benzenebutanoic acid, a-oxo-
- Superlist Name:
- 2-Oxo-4-phenylbutyric acid
- CAS No.:
710-11-2
- Molecular Structure:
- Formula:
- C10H10O3
- Molecular Weight:
- 178.18
- Synonyms:
- Butyricacid, 2-oxo-4-phenyl- (6CI,7CI,8CI);2-Oxo-4-phenylbutanoic acid;4-Phenyl-2-oxobutanoic acid;4-Phenyl-2-oxobutyricacid;Benzylpyruvic acid;
- EINECS:
- 211-916-7
- Density:
- 1.212 g/cm3
- Boiling Point:
- 314.4 °C at 760 mmHg
- Flash Point:
- 158.1 °C
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Specification
The 2-Oxo-4-phenylbutyric acid with CAS registry number of 710-11-2 is also known as Butyricacid, 2-oxo-4-phenyl- (6CI,7CI,8CI). The systematic name and product name are the same. Its EINECS registry number is 211-916-7. In addition, the formula is C10H10O3 and the molecular weight is 178.18.
Physical properties about 2-Oxo-4-phenylbutyric acid are: (1)ACD/LogP: 0.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.95; (4)ACD/LogD (pH 7.4): -2.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.547; (13)Molar Refractivity: 46.66 cm3; (14)Molar Volume: 147 cm3; (15)Surface Tension: 49.6 dyne/cm; (16)Density: 1.212 g/cm3; (17)Flash Point: 158.1 °C; (18)Enthalpy of Vaporization: 58.65 kJ/mol; (19)Boiling Point: 314.4 °C at 760 mmHg; (20)Vapour Pressure: 0.000199 mmHg at 25 °C.
Preparation of 2-Oxo-4-phenylbutyric acid: it is prepared by reaction of 2-hydroxy-4-methyl-2-phenethylmorpholin-3-one. The reaction needs reagent 2M aq. HCl and other condition of heating for 2 hours. The yield is about 99%.
Uses of 2-Oxo-4-phenylbutyric acid: it is used to produce 2-(3-Phenylpropionyl)-4-methylquinoline by reaction with 4-methyl-quinoline. The reaction occurs with reagent PhI(O2CCF3)2 and solvent benzene with other condition of heating for 9 hours. The yield is about 56%.
You can still convert the following datas into molecular structure:
1. SMILES: O=C(O)C(=O)CCc1ccccc1
2. InChI: InChI=1/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
3. InChIKey: PPKAIMDMNWBOKN-UHFFFAOYAT
