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CAS No.: | 6144-93-0 |
---|---|
Name: | 4,4-DIMETHYL-2-PENTANOL |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C7H16O |
Molecular Weight: | 116.203 |
Synonyms: | (?à)-4,4-Dimethyl-2-pentanol;4,4-Dimethyl-2-pentanol;Methylneopentylcarbinol; |
EINECS: | 228-147-8 |
Density: | 0.818 g/cm3 |
Melting Point: | -60°C |
Boiling Point: | 138.3 °C at 760 mmHg |
Flash Point: | 36.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 10-36/37/38 |
Safety: | 16-26-36/37/39 |
Transport Information: | UN 1987 |
PSA: | 20.23000 |
LogP: | 1.80340 |
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This chemical is called 4,4-Dimethylpentan-2-ol, and its CAS registry number is 6144-93-0. With the molecular formula of C7H16O, its product categories are Alcohols; C7 to C8; Oxygen Compounds. In addition, this chemical should be sealed in the cool and dry place, away from oxides, reducing agent and acid.
Other characteristics of the 4,4-Dimethylpentan-2-ol can be summarised as followings: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 1.92; (5)ACD/BCF (pH 5.5): 16.94; (6)ACD/BCF (pH 7.4): 16.94; (7)ACD/KOC (pH 5.5): 263.76; (8)ACD/KOC (pH 7.4): 263.76; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.419; (14)Molar Refractivity: 35.93 cm3; (15)Molar Volume: 142 cm3; (16)Polarizability: 14.24×10-24cm3; (17)Surface Tension: 25.7 dyne/cm; (18)Density: 0.818 g/cm3; (19)Flash Point: 36.7 °C; (20)Enthalpy of Vaporization: 43.77 kJ/mol; (21)Boiling Point: 138.3 °C at 760 mmHg; (22)Vapour Pressure: 2.83 mmHg at 25°C.
Production method of this chemical: The 4,4-Dimethylpentan-2-ol could be obtained by the reactant of 4,4-dimethyl-pentan-2-one. This reaction needs the reagent of lithium alanate, diethyl ether.
Uses of this chemical: The 4,4-Dimethylpentan-2-ol could react with [1,3,5]trioxane, and obtain the 4-(chloromethoxy)-2,2-dimethylpentane. This reaction needs the reagent of HCl (gas), and the solvent of benzene. The yield is 60 %. In addition, this reaction should be taken for 2.5 hours below 15 deg C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. For it's flammable, keep it away from the sources of ignition.
You can still convert the following datas into molecular structure:
1.SMILES: OC(C)CC(C)(C)C
2.InChI: InChI=1/C7H16O/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3
3.InChIKey: OIBKGNPMOMMSSI-UHFFFAOYAM