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3-Hexanone,2,2-dimethyl-

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Name

3-Hexanone,2,2-dimethyl-

EINECS N/A
CAS No. 5405-79-8 Density 0.812 g/cm3
PSA 17.07000 LogP 2.40170
Solubility N/A Melting Point -32.24°C (estimate)
Formula C8H16O Boiling Point 149.9 °C at 760 mmHg
Molecular Weight 128.214 Flash Point 34.4 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 5405-79-8 (2,2-DIMETHYL-3-HEXANONE) Hazard Symbols IrritantXi, FlammableF
Synonyms

2,2-Dimethyl-3-hexanone;NSC 5229;tert-Butyl propyl ketone;

Article Data 6

3-Hexanone,2,2-dimethyl- Specification

The 3-Hexanone,2,2-dimethyl- is an organic compound with the formula C8H16O. The IUPAC name of this chemical is 2,2-dimethylhexan-3-one. With the CAS registry number 5405-79-8, it is also named as 2,2-Dimethyl-3-hexanone. The product's category is Fluorobenzene. Additionally, this chemical should be sealed in the container, kept away from light and stored in the cool and dry place.

The other characteristics of 3-Hexanone,2,2-dimethyl- can be summarized as: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.41; (8)Molar Refractivity: 39.1 cm3; (9)Molar Volume: 157.7 cm3; (10)Polarizability: 15.5×10-24 cm3; (11)Surface Tension: 24.3 dyne/cm; (12)Density: 0.812 g/cm3; (13)Flash Point: 34.4 °C; (14)Enthalpy of Vaporization: 38.68 kJ/mol; (15)Boiling Point: 149.9 °C at 760 mmHg; (16)Vapour Pressure: 3.94 mmHg at 25°C; (17)Rotatable Bond Count: 3; (18)Tautomer Count: 2; (19)Exact Mass: 128.120115; (20)MonoIsotopic Mass: 128.120115; (21)Topological Polar Surface Area: 17.1; (22)Heavy Atom Count: 9; (23)Complexity: 97.6.

Preparation of 3-Hexanone,2,2-dimethyl-: It can be obtained by 2,2-dimethyl-hexan-3-ol. This reaction needs reagent pyridinium chlorochromate and solvent CH2Cl2. The reaction time is 11 hours. The yield is 40%.

3-Hexanone,2,2-dimethyl- can be obtained by 2,2-dimethyl-hexan-3-ol

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(CCC)C(C)(C)C
2. InChI:InChI=1/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3
3. InChIKey:PYCHXHVFOZBVEY-UHFFFAOYAY

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