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2-(1-Cyclohexen-1-yl)cyclohexan-1-one

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Name

2-(1-Cyclohexen-1-yl)cyclohexan-1-one

EINECS 216-120-3
CAS No. 1502-22-3 Density 1.022 g/cm3
PSA 17.07000 LogP 3.24610
Solubility Soluble in water. Insoluble in alcohol. Melting Point -77.9°C
Formula C12H18O Boiling Point 281.9 °C at 760 mmHg
Molecular Weight 178.274 Flash Point 116.1 °C
Transport Information N/A Appearance Colorless or light yellow transparent liquid
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 1502-22-3 (2-(1-CYCLOHEXENYL)CYCLOHEXANONE) Hazard Symbols N/A
Synonyms

1-(2-Oxocyclohexyl)cyclohexene;2-(1-Cyclohexen-1-yl)cyclohexanone;2-(Cyclohex-1-enyl)cyclohexanone;CHCH;Cyclohexenylcyclohexanone;NSC 518776;

Article Data 146

2-(1-Cyclohexen-1-yl)cyclohexan-1-one Specification

The 2-(1-Cyclohexen-1-yl)cyclohexan-1-one, with the CAS registry number 1502-22-3 and EINECS registry number 216-120-3, has the systematic name of 1,1'-bi(cyclohexan)-1'-en-2-one. It is a kind of irritant chemical, so while dealing with it, you should avoid contacting with skin and eyes. And the molecular formula of the chemical is C12H18O.

The characteristics of 2-(1-Cyclohexen-1-yl)cyclohexan-1-one are as followings: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.1; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 134.56; (6)ACD/BCF (pH 7.4): 134.56; (7)ACD/KOC (pH 5.5): 1162.76; (8)ACD/KOC (pH 7.4): 1162.76; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 53.11 cm3; (15)Molar Volume: 174.3 cm3; (16)Polarizability: 21.05×10-24cm3; (17)Surface Tension: 40 dyne/cm; (18)Density: 1.022 g/cm3; (19)Flash Point: 116.1 °C; (20)Enthalpy of Vaporization: 52.08 kJ/mol; (21)Boiling Point: 281.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00346 mmHg at 25°C. 

Preparation of 2-(1-Cyclohexen-1-yl)cyclohexan-1-one: This chemical can be prepared by cyclohexanone. The reaction will need reagent La(O-i-Pr)3, and the menstruum benzene. The reaction time is 5 hours with heating, and the yield is about 61%. 

Uses of 2-(1-Cyclohexen-1-yl)cyclohexan-1-one: It can react with morpholine to produce 4-bicyclohexyl-1,1'-dien-2-yl-morpholine. This reaction will need reagent p-toluenesulfonic acid, and the menstruum toluene. The reaction also needs heating, and the yield is about 40%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2CCCCC2/C1=C/CCCC1
(2)InChI: InChI=1/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11H,1-5,7-9H2
(3)InChIKey: GVNVAWHJIKLAGL-UHFFFAOYAU

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