CAS No.5405-79-8,2,2-DIMETHYL-3-HEXANONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5405-79-8
Name:	2,2-DIMETHYL-3-HEXANONE
Article Data:	6

Formula:	C₈H₁₆O
Molecular Weight:	128.214
Synonyms:	2,2-Dimethyl-3-hexanone;NSC 5229;tert-Butyl propyl ketone;
Density:	0.812 g/cm³
Melting Point:	-32.24°C (estimate)
Boiling Point:	149.9 °C at 760 mmHg
Flash Point:	34.4 °C
Hazard Symbols:	Xi, F
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	17.07000
LogP:	2.40170

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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