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2-Cyclohexen-1-one,3-chloro-5,5-dimethyl-

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Name

2-Cyclohexen-1-one,3-chloro-5,5-dimethyl-

EINECS N/A
CAS No. 17530-69-7 Density 1.09 g/cm3
PSA 17.07000 LogP 2.49820
Solubility N/A Melting Point N/A
Formula C8H11ClO Boiling Point 217.7 °C at 760 mmHg
Molecular Weight 158.628 Flash Point 104.8 °C
Transport Information N/A Appearance N/A
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 17530-69-7 (3-CHLORO-5,5-DIMETHYL-2-CYCLOHEXEN-1-ONE) Hazard Symbols R36/38:Irritating to eyes and skin.;
Synonyms

3-Chloro-5,5-dimethyl-2-cyclohexen-1-one;3-Chloro-5,5-dimethylcyclohex-2-ene-1-one;3-Chloro-5,5-dimethylcyclohex-2-enone;5,5-Dimethyl-3-chlorocyclohex-2-enone;2-cyclohexen-1-one, 3-chloro-5,5-dimethyl-;

Article Data 29

2-Cyclohexen-1-one,3-chloro-5,5-dimethyl- Specification

The 2-Cyclohexen-1-one,3-chloro-5,5-dimethyl-, with the CAS registry number 17530-69-7, has the systematic name and IUPAC name of 3-chloro-5,5-dimethylcyclohex-2-en-1-one. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H11ClO.

The characteristics of 2-Cyclohexen-1-one,3-chloro-5,5-dimethyl- are as followings: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 11.02; (6)ACD/BCF (pH 7.4): 11.02; (7)ACD/KOC (pH 5.5): 193.93; (8)ACD/KOC (pH 7.4): 193.93; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 41.67 cm3; (15)Molar Volume: 144.5 cm3; (16)Polarizability: 16.52×10-24cm3; (17)Surface Tension: 32.5 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 104.8 °C; (20)Enthalpy of Vaporization: 45.4 kJ/mol; (21)Boiling Point: 217.7 °C at 760 mmHg; (22)Vapour Pressure: 0.131 mmHg at 25°C. 

Uses of 2-Cyclohexen-1-one,3-chloro-5,5-dimethyl-: It can react with 4-fluoro-phenol to produce 3-(4-fluoro-phenoxy)-5,5-dimethyl-cyclohex-2-enone. And the yield is about 80%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable 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=C1\C=C(\Cl)CC(C)(C)C1
(2)InChI: InChI=1/C8H11ClO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5H2,1-2H3
(3)InChIKey: PJYTYJGMJDIKEJ-UHFFFAOYAG

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