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1073-13-8

Basic Information
CAS No.: 1073-13-8
Name: 4,4-DIMETHYL-2-CYCLOHEXEN-1-ONE
Article Data: 60
Molecular Structure:
Molecular Structure of 1073-13-8 (4,4-DIMETHYL-2-CYCLOHEXEN-1-ONE)
Formula: C8H12O
Molecular Weight: 124.183
Synonyms: 4,4-Dimethyl-2-cyclohexenone;6,6-Dimethylcyclohexen-3-one;4,4-Dimethyl-2-cyclohexen-1-one;4,4-Dimethyl-2-cyclohexene-1-one;
Density: 0.922 g/cm3
Boiling Point: 173.5 °C at 760 mmHg
Flash Point: 64.4 °C
Appearance: CLEAR DARK BROWN LIQUID
Hazard Symbols: HarmfulXnIrritantXi
Risk Codes: 36-20/21/22
Safety: 36/37/39-26
PSA: 17.07000
LogP: 1.93170
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Specification

This chemical is called 4,4-Dimethyl-2-cyclohexenone, and its systematic name is 4,4-Dimethylcyclohex-2-en-1-one. With the molecular formula of C8H12O, its molecular weight is 124.18. The CAS registry number of the chemical is 1073-13-8. Additionally, its product categories are Blocks; BuildingBlocks; C7 to C8; Carbonyl Compounds; Ketones. 

Other characteristics of 4,4-Dimethyl-2-cyclohexenone can be summarised as followings: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 7.89; (6)ACD/BCF (pH 7.4): 7.89; (7)ACD/KOC (pH 5.5): 152.63; (8)ACD/KOC (pH 7.4): 152.63; (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: 1.457; (14)Molar Refractivity: 36.72 cm3; (15)Molar Volume: 134.6 cm3; (16)Polarizability: 14.55×10-24cm3; (17)Surface Tension: 28 dyne/cm; (18)Density: 0.922 g/cm3; (19)Flash Point: 64.4 °C; (20)Enthalpy of Vaporization: 40.99 kJ/mol; (21)Boiling Point: 173.5 °C at 760 mmHg; (22)Vapour Pressure: 1.26 mmHg at 25°C.

Production method of this chemical: The 4,4-Dimethyl-2-cyclohexenone could be obtained by the reactants of But-3-en-2-one and Isobutyraldehyde. This reaction needs the reagent of Conc. H2SO4, and the solvent of Benzene. In addition, this reaction should be taken at heated condition.

The 4,4-Dimethyl-2-cyclohexenone could be obtained by the reactants of But-3-en-2-one and Isobutyraldehyde

Uses of this chemical: The 4,4-Dimethyl-2-cyclohexenone could react with Chloro-trimethyl-silane to obtain the 5,5-Dimethyl-2-trimethylsilyloxycyclohexadien. This reaction needs the reagent of Et3N, and the solvent of Dimethylformamide.

The 4,4-Dimethyl-2-cyclohexenone could react with Chloro-trimethyl-silane to obtain the 5,5-Dimethyl-2-trimethylsilyloxycyclohexadien

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes. It is harmful by inhalation, in contact with skin and if swallowed. 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=C1\C=C/C(C)(C)CC1
2.InChI: InChI=1/C8H12O/c1-8(2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H3
3.InChIKey: HAUNPYVLVAIUOO-UHFFFAOYAR
4.Std. InChI: InChI=1S/C8H12O/c1-8(2)5-3-7(9)4-6-8/h3,5H,4,6H2,1-2H3
5.Std. InChIKey: HAUNPYVLVAIUOO-UHFFFAOYSA-N