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942-92-7

Basic Information
CAS No.: 942-92-7
Name: 1-Hexanone, 1-phenyl-
Article Data: 208
Cas Database
Molecular Structure:
Molecular Structure of 942-92-7 (1-Hexanone, 1-phenyl-)
Formula: C12H16O
Molecular Weight: 176.258
Synonyms: Hexanophenone(6CI,8CI);1-Benzoylpentane;1-Phenyl-1-hexanone;Caprophenone;NSC 8480;Pentyl phenyl ketone;Phenyl pentyl ketone;n-Pentyl phenyl ketone;
EINECS: 213-394-6
Density: 0.942 g/cm3
Melting Point: 25-26  °C(lit.)
Boiling Point: 265 °C at 760 mmHg
Flash Point: 105.5 °C
Solubility: N/A
Appearance: clear light yellow liquid after melting
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
Transport Information: N/A
PSA: 17.07000
LogP: 3.44960
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Specification

This chemical is called 1-Hexanone, 1-phenyl-, and its systematic name is 1-phenylhexan-1-one. With the molecular formula of C12H16O, its molecular weight is 176.25. The CAS registry number of this chemical is 942-92-7. This chemical should be sealed in the cool and dry place, away from oxides. In addition, This chemical is somewhat harmful to water, so do not pour the chemical to the surroundings without government's permission.

Other characteristics of the chemical can be summarised as followings:(1)ACD/LogP: 3.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.79; (4)ACD/LogD (pH 7.4): 3.79; (5)ACD/BCF (pH 5.5): 447.36; (6)ACD/BCF (pH 7.4): 447.36; (7)ACD/KOC (pH 5.5): 2747.54; (8)ACD/KOC (pH 7.4): 2747.54; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 54.81 cm3; (15)Molar Volume: 186.9 cm3; (16)Polarizability: 21.72×10-24 cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 0.942 g/cm3; (19)Flash Point: 105.5 °C; (20)Enthalpy of Vaporization: 50.29 kJ/mol; (21)Boiling Point: 265 °C at 760 mmHg; (22)Vapour Pressure: 0.0094 mmHg at 25°C.

Production method of this chemical: The 1-Hexanone, 1-phenyl- could be obtained by the reactant of 1-(Chlorphenylboryl)-1-phenyl-2-(trimethylsilyl)-1-hexen. This reaction needs the reagents of 30 percent H2O2, 5M NaH2PO4, and 6M NaOH, and the solvent of pentane. The yield is 35 %. In addition, this reaction should be taken for 2 hours at the temperature of 0 °C.
The 1-Hexanone, 1-phenyl- could be obtained by the reactant of 1-(Chlorphenylboryl)-1-phenyl-2-(trimethylsilyl)-1-hexen.

Uses of this chemical: The 1-Hexanone, 1-phenyl- could have a decomposition reaction, and obtain the 1-phenylhexane-1,4-dione. This reaction needs the reagents of K2Cr2O7 and HCl, the solvents of acetonitrile and H2O. The yield is 67 %. In addition, this reaction should be taken for 30 hours at the condition of irradiation.

The 1-Hexanone, 1-phenyl- could have a decomposition reaction, and obtain the 1-phenylhexane-1,4-dione.

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

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(c1ccccc1)CCCCC
2.InChI: InChI=1/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
3.InChIKey: MAHPVQDVMLWUAG-UHFFFAOYAZ
4.Std. InChI: InChI=1S/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
5.Std. InChIKey: MAHPVQDVMLWUAG-UHFFFAOYSA-N