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CAS No.: | 1193-47-1 |
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Name: | 2,2-DIMETHYLCYCLOHEXANONE |
Article Data: | 127 |
Molecular Structure: | |
Formula: | C8H14O |
Molecular Weight: | 126.199 |
Synonyms: | 2,2-Dimethyl-1-cyclohexanone;2,2-Dimethylcyclohexanone;NSC 20553; |
EINECS: | 215-589-1 |
Density: | 0.892g/cm3 |
Melting Point: | -20 °C(lit.) |
Boiling Point: | 170.6 °C at 760 mmHg |
Flash Point: | 50.1 °C |
Risk Codes: | 10 |
Safety: | 16 |
Transport Information: | UN 1224 |
PSA: | 17.07000 |
LogP: | 2.15570 |
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The Cyclohexanone,2,2-dimethyl-, with CAS registry number 1193-47-1, belongs to the following product categories: (1)C7 to C8; (2)Carbonyl Compounds; (3)Ketones. It has the systematic name of 2,2-dimethylcyclohexanone. And the chemical formula of this chemical is C8H14O. This chemical is flammable, so keep it away from sources of ignition.
Physical properties of Cyclohexanone,2,2-dimethyl-: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.8; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 13.62; (6)ACD/BCF (pH 7.4): 13.62; (7)ACD/KOC (pH 5.5): 225.69; (8)ACD/KOC (pH 7.4): 225.69; (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: 1.438; (14)Molar Refractivity: 37.12 cm3; (15)Molar Volume: 141.3 cm3; (16)Polarizability: 14.71×10-24cm3; (17)Surface Tension: 27 dyne/cm; (18)Density: 0.892 g/cm3; (19)Flash Point: 50.1 °C; (20)Enthalpy of Vaporization: 40.7 kJ/mol; (21)Boiling Point: 170.6 °C at 760 mmHg; (22)Vapour Pressure: 1.46 mmHg at 25°C.
Uses of Cyclohexanone,2,2-dimethyl-: it can be used to produce 6-bromo-2,2-dimethyl-cyclohexanone. This reaction will need reagents N-bromo-succinimide, CCl4.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CCCCC1(C)C
(2)InChI: InChI=1/C8H14O/c1-8(2)6-4-3-5-7(8)9/h3-6H2,1-2H3
(3)InChIKey: KNSPBSQWRKKAPI-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C8H14O/c1-8(2)6-4-3-5-7(8)9/h3-6H2,1-2H3
(5)Std. InChIKey: KNSPBSQWRKKAPI-UHFFFAOYSA-N