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sodium cyanide
1-chloro-3,3-dimethyl-butan-2-one
trimethylacetylacetonitrile
Conditions | Yield |
---|---|
With sodium carbonate; sodium iodide In methanol at 60℃; for 3h; | 95% |
1-chloro-3,3-dimethyl-butan-2-one
trimethylacetylacetonitrile
Conditions | Yield |
---|---|
In methanol; sodium hydroxide | 90% |
3,3-dimethyl-butan-2-one
trimethylacetylacetonitrile
Conditions | Yield |
---|---|
With hydrogenchloride; sodium hydroxide; sodium bicarbonate; chlorine In methanol; water; benzene | 85% |
Multi-step reaction with 2 steps 1: chloroform; SnCl4; bromine / -15 °C 2: alcohol / K-Salz View Scheme |
trimethylacetylacetonitrile
Conditions | Yield |
---|---|
With hydrogenchloride In water; dimethyl sulfoxide; toluene at 30℃; pH=2.0; Product distribution / selectivity; | 78% |
With hydrogenchloride In water; toluene at 20 - 30℃; pH=2.0; Product distribution / selectivity; | 58% |
With hydrogenchloride In water at 0℃; pH=7.0 - 7.7; Product distribution / selectivity; | 57% |
Conditions | Yield |
---|---|
Stage #1: acetonitrile With methyllithium; lithium bromide In tetrahydrofuran; diethyl ether at -78℃; for 0.5h; Inert atmosphere; Stage #2: N-methoxy-N-methylpivalamide In tetrahydrofuran; diethyl ether at -78℃; for 1.5h; Inert atmosphere; | 74% |
Conditions | Yield |
---|---|
With bromobenzene Ambient temperature; electrolysis; | 60% |
With bromobenzene; tetrabutylammonium tetrafluoroborate electroreduction; | 60% |
Stage #1: acetonitrile With sodium hydride In 1,4-dioxane; paraffin oil (nujol) for 0.75h; Stage #2: Methyl pivalate In 1,4-dioxane; paraffin oil (nujol) for 3h; Reflux; | 51% |
Conditions | Yield |
---|---|
Stage #1: acetonitrile With n-butyllithium In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; Stage #2: pivaloyl chloride In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; | 41% |
1-chloro-3,3-dimethyl-butan-2-one
sodium cyanide
trimethylacetylacetonitrile
Conditions | Yield |
---|---|
With ethanol |
1-chloro-3,3-dimethyl-butan-2-one
potassium cyanide
B
trimethylacetylacetonitrile
Conditions | Yield |
---|---|
With water |
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: 40.86Å2; (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:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
guinea pig | LD50 | skin | > 1gm/kg (1000mg/kg) | National Technical Information Service. Vol. OTS0555393, | |
rat | LD50 | oral | 283mg/kg (283mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | National Technical Information Service. Vol. OTS0555393, |