1-PHENYL-1,4-PENTANEDIONE

The 1,4-Pentanedione,1-phenyl-, with the CAS registry number of 583-05-1, is also known as 1-Phenyl-pentane-1,4-dione. This chemical's molecular formula is C₁₁H₁₂O₂ and molecular weight is 176.21. What's more, its IUPAC name is 1-Phenylpentane-1,4-dione.In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about the 1,4-Pentanedione,1-phenyl- are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.52; (4)ACD/LogD (pH 7.4): 1.52; (5)ACD/BCF (pH 5.5): 8.45; (6)ACD/BCF (pH 7.4): 8.45; (7)ACD/KOC (pH 5.5): 160.34; (8)ACD/KOC (pH 7.4): 160.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 50.2 cm³; (15)Molar Volume: 167.6 cm³; (16)Surface Tension: 38.2 dyne/cm; (17)Density: 1.051 g/cm³; (18)Flash Point: 114.3 °C; (19)Boiling Point: 305.8 °C at 760 mmHg; (20)Vapour Pressure: 0.000804 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Benzaldehyde with But-3-en-2-one. The reaction needs reagent Ph₂CO and solvent Benzene. The reaction time is 5 days. The yield is about 30 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-Methyl-1-(4-nitro-phenyl)-5-phenyl-pyrrole. This reaction needs reagent Aniline hydrobromide. Meanwhile, it needs solvent Ethanol. The reaction time is 3 h. The yield is about 47 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccccc1)CCC(=O)C
(2) InChI: InChI=1/C11H12O2/c1-9(12)7-8-11(13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
(3) InChIKey: RBLXWIPBPPVLPU-UHFFFAOYAC