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| CAS No.: | 4255-62-3 |
|---|---|
| Name: | 4 4-DIMETHYLCYCLOHEXANONE 97 |
| Molecular Structure: | |
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|
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| Formula: | C8H14O |
| Molecular Weight: | 126.199 |
| Synonyms: | 4,4-Dimethyl-1-cyclohexanone;4,4-Dimethylcyclohexanone; |
| EINECS: | 626-769-8 |
| Density: | 0.893 g/cm3 |
| Melting Point: | 41-45 °C |
| Boiling Point: | 170.595 °C at 760 mmHg |
| Flash Point: | 50.056 °C |
| Solubility: | Insoluble in water. |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 11-36 |
| Safety: | 16-26 |
| PSA: | 17.07000 |
| LogP: | 2.15570 |
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Specification
The Cyclohexanone,4,4-dimethyl-, with the CAS registry number 4255-62-3, is also known as 4,4-Dimethylcyclohexanone. This chemical's molecular formula is C8H14O and molecular weight is 126.2. What's more, its IUPAC name is called 4,4-Dimethylcyclohexan-1-one. It should be kept in a cold and airtight place.
Physical properties about Cyclohexanone,4,4-dimethyl- are: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.737; (4)ACD/LogD (pH 7.4): 1.737; (5)ACD/BCF (pH 5.5): 12.299; (6)ACD/BCF (pH 7.4): 12.299; (7)ACD/KOC (pH 5.5): 209.773; (8)ACD/KOC (pH 7.4): 209.773; (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: 37.122 cm3; (15)Molar Volume: 141.366 cm3; (16)Surface Tension: 27.01 dyne/cm; (17)Density: 0.893 g/cm3; (18)Flash Point: 50.056 °C; (19)Enthalpy of Vaporization: 40.7 kJ/mol; (20)Boiling Point: 170.595 °C at 760 mmHg; (21)Vapour Pressure: 1.457 mmHg at 25 °C; (22)Melting Point: 41-45 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes. It may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. Therefore, you should keep away from sources of ignition. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: CC1(CCC(=O)CC1)C
(2) InChI: InChI=1/C8H14O/c1-8(2)5-3-7(9)4-6-8/h3-6H2,1-2H3
(3) InChIKey: PXQMSTLNSHMSJB-UHFFFAOYAL