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Basic Information
CAS No.: 4528-64-7
Name: 4,4-DIPHENYL-2-CYCLOHEXEN-1-ONE
Article Data: 11
Molecular Structure:
Molecular Structure of 4528-64-7 (4,4-DIPHENYL-2-CYCLOHEXEN-1-ONE)
Formula: C18H16O
Molecular Weight: 248.324
Synonyms: 4,4-Diphenyl-2-cyclohexen-1-one;4,4-Diphenyl-2-cyclohexenone;NSC 82171;
Density: 1.113 g/cm3
Melting Point: 90-92 °C (lit.)
Boiling Point: 307.8 °C at 760 mmHg
Flash Point: 140.8 °C
Appearance: WHITE SOLID, POWDER, CRYSTALS AND/OR CHUNKS
PSA: 17.07000
LogP: 3.89180
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Specification

The 2-Cyclohexen-1-one, 4, 4-diphenyl-, with the CAS registry number of 4528-64-7, is also known as 4, 4-Diphenyl-2-cyclohexenone. It belongs to the product categories of C15 to C38; Carbonyl Compounds; Ketones. This chemical's molecular formula is C18H16O and molecular weight is 248.32. What's more, its IUPAC name is 4, 4-Diphenylcyclohex-2-en-1-one. In addition, it must be stored in airtight containers and placed in a dry, cool, well-ventilated place. Meanwhile, it should be avoided contact with strong oxidant.

Physical properties about 2-Cyclohexen-1-one, 4, 4-diphenyl- are: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 342.93; (6)ACD/BCF (pH 7.4): 342.93; (7)ACD/KOC (pH 5.5): 2271.47; (8)ACD/KOC (pH 7.4): 2271.47; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 76.19 cm3; (15)Molar Volume: 223 cm3; (16)Surface Tension: 44.9 dyne/cm; (17)Density: 1.113 g/cm3; (18)Flash Point: 140.8 °C; (19)Enthalpy of Vaporization: 54.84 kJ/mol; (20)Boiling Point: 307.8 °C at 760 mmHg; (21)Vapour Pressure: 0.000711 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of But-3-en-2-one with Diphenylacetaldehyde. The reaction needs reagent KOH and solvent Ethanol. The yield is about 60 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 4, 4-Diphenylcyclohex-2-en-1-ol. This reaction needs reagents <2-<(Dimethylamino)methyl>phenyl>dimethyltin hydride and PhSiH3. Meanwhile, it needs solvent Methanol. The reaction temperature is 20 °C. The yield is about 90 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C3\C=C/C(c1ccccc1)(c2ccccc2)CC3
(2) InChI: InChI=1/C18H16O/c19-17-11-13-18(14-12-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-11,13H,12,14H2
(3) InChIKey: LUFGFXHHSGISSL-UHFFFAOYAI