Pentanenitrile,4,4-dimethyl-3-oxo-

The CAS register number of Pentanenitrile,4,4-dimethyl-3-oxo- is 59997-51-2. It also can be called as 4,4-Dimethyl-3-oxovaleronitrile and the IUPAC name about this chemical is 4,4-dimethyl-3-oxopentanenitrile. The molecular formula about this chemical is C₇H₁₁NO and the molecular weight is 125.17. It belongs to the following product categories, such as Building Blocks; Aliphatics; Ketone and so on. If you wan to store this chemical, please keep it in a closed container and store it in a cool, dry place.

Physical properties about Pentanenitrile,4,4-dimethyl-3-oxo- are: (1)ACD/LogP: 0.55; (2)ACD/LogD (pH 5.5): 0.55; (3)ACD/LogD (pH 7.4): 0.55; (4)ACD/BCF (pH 5.5): 1.53; (5)ACD/BCF (pH 7.4): 1.53; (6)ACD/KOC (pH 5.5): 47.26; (7)ACD/KOC (pH 7.4): 47.2; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 40.86Ų; (11)Index of Refraction: 1.424; (12)Molar Refractivity: 34.38 cm³; (13)Molar Volume: 134.6 cm³; (14)Polarizability: 13.63x10^-24cm³; (15)Surface Tension: 31.5 dyne/cm; (16)Enthalpy of Vaporization: 47.27 kJ/mol; (17)Boiling Point: 236 °C at 760 mmHg; (18)Vapour Pressure: 0.0486 mmHg at 25°C.

Preparation: this chemical can be prepared by acetonitrile and 2,2-dimethyl-propionic acid methyl ester. This reaction will need reagent bromobenzene at ambient temperature//electrolysis. The yield is about 60%.

Uses of Pentanenitrile,4,4-dimethyl-3-oxo-: it can be used to produce 3-tert-butyl-isoxazol-5-ylamine. This reaction will need reagent sodium acetate, acetic acid and NH₂OH+HCl.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic if swallowed. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCC(=O)C(C)(C)C
(2)InChI: InChI=1/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3
(3)InChIKey: MXZMACXOMZKYHJ-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3
(5)Std. InChIKey: MXZMACXOMZKYHJ-UHFFFAOYSA-N

The toxicity data is as follows: