2-PHENYLLEVULINIC ACID

The Benzeneacetic acid, alpha-(2-oxopropyl)-, with the CAS registry number 4439-87-6, is also known as NSC65632. This chemical's molecular formula is C₁₁H₁₂O₃ and molecular weight is 192.21. Its IUPAC name is called 4-oxo-2-phenylpentanoic acid.

Physical properties of Benzeneacetic acid, alpha-(2-oxopropyl)-: (1)ACD/LogP: 1.02; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.9; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 4; (9)Index of Refraction: 1.536; (10)Molar Refractivity: 51.29 cm³; (11)Molar Volume: 164.2 cm³; (12)Surface Tension: 46.4 dyne/cm; (13)Density: 1.17 g/cm³; (14)Flash Point: 166.2 °C; (15)Enthalpy of Vaporization: 60.17 kJ/mol; (16)Boiling Point: 327.7 °C at 760 mmHg; (17)Vapour Pressure: 8.05E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-oxo-2-phenyl-valeric acid methyl ester. This reaction will need reagent KOH and solvent H₂O, methanol. The reaction time is 1 hour with reaction temperature of 20 °C. The yield is about 95%.

Uses of Benzeneacetic acid, alpha-(2-oxopropyl)-: it can be used to produce δ-phenylmethylene-α-phenylleavulinic acid by heating. This reaction will need solvent benzene, acetic acid with reaction time of 6 hours. The yield is about 65%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CC(C1=CC=CC=C1)C(=O)O
(2)InChI: InChI=1S/C11H12O3/c1-8(12)7-10(11(13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)
(3)InChIKey: VUGQILCTHFEHDB-UHFFFAOYSA-N