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94-66-6

Basic Information
CAS No.: 94-66-6
Name: 2-Allylcyclohexanone
Article Data: 136
Molecular Structure:
Molecular Structure of 94-66-6 (2-Allylcyclohexanone)
Formula: C9H14O
Molecular Weight: 138.21
Synonyms: NSC 128921;2-(prop-2-en-1-yl)cyclohexanone;Cyclohexanone, 2- (2-propenyl)-;2-allylcyclohexan-1-one;Cyclohexanone,2-(2-propenyl)- (9CI);Cyclohexanone, 2-allyl- (6CI,7CI,8CI);2-(2-Propenyl)-Cyclohexanone;
EINECS: 202-352-2
Density: 0.909 g/cm3
Boiling Point: 197.5 °C at 760 mmHg
Flash Point: 69.3 °C
Solubility: insoluble in water
Appearance: clear light yellow liquid
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37/39
Transport Information: UN 3077
PSA: 17.07000
LogP: 2.32180
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Specification

The Cyclohexanone,2-(2-propen-1-yl)-, with the CAS registry number 94-66-6 and EINECS registry number 202-352-2, has the systematic name of 2-(prop-2-en-1-yl)cyclohexanone. It is a kind of clear light yellow liquid, and belongs to the following product categories: C9; Carbonyl Compounds; Ketones. And the molecular formula of the chemical is C9H14O.

The characteristics of Cyclohexanone,2-(2-propen-1-yl)- are as followings: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.91; (5)ACD/BCF (pH 5.5): 16.8; (6)ACD/BCF (pH 7.4): 16.8; (7)ACD/KOC (pH 5.5): 262.18; (8)ACD/KOC (pH 7.4): 262.18; (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: 1.457; (14)Molar Refractivity: 41.48 cm3; (15)Molar Volume: 152.1 cm3; (16)Polarizability: 16.44×10-24cm3; (17)Surface Tension: 29 dyne/cm; (18)Density: 0.908 g/cm3; (19)Flash Point: 69.3 °C; (20)Enthalpy of Vaporization: 43.37 kJ/mol; (21)Boiling Point: 197.5 °C at 760 mmHg; (22)Vapour Pressure: 0.378 mmHg at 25°C.

Preparation of Cyclohexanone,2-(2-propen-1-yl)-: This chemical can be prepared by carbonic acid allyl ester-methyl ester and 1-(trimethylsiloxy)cyclohexene. The reaction will need reagent RhH(PPh3)4 and P(nBu)3, and the menstruum dioxane. The reaction time is 2 hours with temperature of 100°C, and the yield is about 56%. 

Uses of Cyclohexanone,2-(2-propen-1-yl)-: It can react with bromobenzene to produce 2-allyl-cyclohexanone. This reaction will need reagent Mg, and the yield is about 46%.  

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1CCCCC1C\C=C
(2)InChI: InChI=1/C9H14O/c1-2-5-8-6-3-4-7-9(8)10/h2,8H,1,3-7H2
(3)InChIKey: UPGHEUSRLZSXAE-UHFFFAOYAF