3964-18-9

Basic information

• Product Name: 2,3-DIMETHYL-2,3-DINITROBUTANE
• Synonyms: TIMTEC-BB SBB008538;2,3-DIMETHYL-2,3-DINITROBUTANE;2,3-DIMETHYL-2,3-DINITRO-N-BUTANE;Dimethyl-2,3-dinitrobutane;DMDNB;2,3-Dimethyl-2,3-dinitrobutane (DMNB);2,3-DIMETHYL-2,3-DINITROBUTANE 98%;2,3-Dinitro-2,3-dimethylbutane
• CAS NO: 3964-18-9
• Molecular Formula: C₆H₁₂N₂O₄
• Molecular Weight: 176.17
• EINECS: 223-569-9
• Product Categories: Nitro Compounds;Nitrogen Compounds;Organic Building Blocks
• Mol File: 3964-18-9.mol
• Article Data: 70

Chemical Properties

• Melting Point: 214-215 °C (dec.)(lit.)
• Boiling Point: 257.77°C (rough estimate)
• Flash Point: 80.2 °C
• Appearance: white to off-white crystal or crystalline powder
• Density: 1.1857 (estimate)
• Vapor Pressure: 0.117mmHg at 25°C
• Refractive Index: 1.4660 (estimate)
• CAS DataBase Reference: 2,3-DIMETHYL-2,3-DINITROBUTANE(CAS DataBase Reference)
• NIST Chemistry Reference: 2,3-DIMETHYL-2,3-DINITROBUTANE(3964-18-9)
• EPA Substance Registry System: 2,3-DIMETHYL-2,3-DINITROBUTANE(3964-18-9)

Safety Data

• Hazard Codes: T
• Statements: 25
• Safety Statements: 45
• RIDADR: UN 2811 6.1/PG 2
• WGK Germany: 3
• RTECS: EJ9943333
• HazardClass: 4.1/6.1
• PackingGroup: II
• Hazardous Substances Data: 3964-18-9(Hazardous Substances Data)

Usage

Description

2,3-DIMETHYL-2,3-DINITROBUTANE, also known as DMNB, is a white to off-white crystalline compound with chemical properties that make it a valuable additive in the field of commercial plastic explosives. Its unique structure and properties allow for the development of fast, square-wave voltammetric measurement protocols for detecting taggant (DMNB explosive) at unmodified carbon fiber electrodes.

Uses

Used in Commercial Plastic Explosives:
2,3-DIMETHYL-2,3-DINITROBUTANE is used as an additive in the commercial plastic explosives industry for its ability to enhance the performance and stability of the explosives. Its chemical properties contribute to the overall effectiveness and safety of these products.
Used in Analytical Chemistry:
2,3-DIMETHYL-2,3-DINITROBUTANE is used as a taggant in the development of fast, square-wave voltammetric measurement protocols at unmodified carbon fiber electrodes. This application is particularly useful in the detection and analysis of explosives, providing a reliable and efficient method for identifying the presence of DMNB in various samples.
Used in Research and Development:
The unique properties of 2,3-DIMETHYL-2,3-DINITROBUTANE make it an important compound for research and development in the fields of chemistry, materials science, and engineering. Its potential applications in various industries, including the development of new explosive materials and detection methods, make it a valuable subject for ongoing study and innovation.

Synthesis Reference(s)

Journal of the American Chemical Society, 96, p. 2580, 1974 DOI: 10.1021/ja00815a043The Journal of Organic Chemistry, 35, p. 295, 1970

Synthesis

The synthesis of 2,3-dimethyl-2,3-dinitrobutane is as follows:Add 4.5 g (0.05 mol) of 2-nitropropane and 9 mL of a 6 mol/L sodium hydroxide solution to a 100 mL three-necked flask. The reaction was stirred magnetically for 0.5 h in an ice-water bath, and 4 g (0.025 mol) of liquid bromine was added dropwise to the flask using a constant pressure dropping funnel. After the dropwise addition was completed, 15 mL of absolute ethanol was added to thereto, and stirring was continued in an ice bath for 0.5 h. Then the ice bath was removed, the temperature was raised to 90℃, and the reaction was refluxed for 2 hours to stop the reaction. After the reaction liquid was naturally cooled to room temperature, a large amount of white solid precipitated, filtered, washed several times with absolute ethanol and distilled water, and dried under vacuum to obtain 40.13 g of white flake crystals. The yield was 91.2%.

InChI:InChI=1/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3

Synthetic route

Diethyl ethylsodiomalonate (18995-13-6) + 2-nitro-2-thiocyanatopropane (74974-44-0) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 2,3-bis(ethoxycarbonyl)-2,3-diethylsuccinic acid diethyl ester (42798-10-7)

Conditions	Yield
In dimethyl sulfoxide for 5h; Photolysis;	A 95% B 53%

lithium 2-nitropropane (3958-63-2) + diphenyliodonium bromide (1483-73-4) → formaldehyd (50-00-0) + iodobenzene (591-50-4) + biphenyl (92-52-4) + 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 2-nitro-2-phenylpropane (3457-58-7) + benzene (71-43-2)

Conditions	Yield
In methanol at 30℃; for 48h; Mechanism; Product distribution; other diaryliodonium bromides, other times, effect of light and oxygen;	A 38% B 94% C 5% D 5% E 41% F 43%

2,3-Dihydro-2,2,3,3,5,6-hexamethylpyrazine-1,4-dioxide (14384-47-5) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + dimethylglyoxal (431-03-8)

Conditions	Yield
With ozone In chloroform-d1 at -78℃; for 0.25h;	A 93% B n/a

1-methyl-1-nitroethyl p-nitrophenyl sulphide (66463-89-6) + 2-nitropropane sodium salt → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9)

Conditions	Yield
In N,N-dimethyl-formamide for 5h; Irradiation;	92%
In N,N-dimethyl-formamide for 4h; Product distribution; Irradiation; dark, reaction in the presence of free-radical scavengers; reaction with other α-nitrosulphides;	71 % Chromat.

2-nitropropane (79-46-9) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9)

Conditions	Yield
Stage #1: 2-nitropropane With sodium hydroxide for 0.5h; Cooling with ice; Stage #2: With bromine In ethanol at 90℃; for 2.5h; Cooling with ice;	91.2%
With bromine; sodium hydroxide In ethanol at 84℃; for 3h;	83%
Stage #1: 2-nitropropane With bromine; sodium hydroxide In water Cooling with ice; Stage #2: In ethanol; water at 90℃; for 3h;	81%

2-bromo-2-nitropropane (5447-97-2) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9)

Conditions	Yield
With sodium tert-butyl thiolate In N,N-dimethyl-formamide at 25℃; Irradiation;	90%
With 2-mercaptopyridine-1-oxide sodium salt In methanol for 21h;	32%
With sodium tert-butyl thiolate In N,N-dimethyl-formamide Product distribution; Irradiation; Products distribution at various temperatures;

lithium 2-nitropropane (3958-63-2) + diphenyliodonium bromide (1483-73-4) → iodobenzene (591-50-4) + 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 2-nitro-2-phenylpropane (3457-58-7) + benzene (71-43-2)

Conditions	Yield
With isopropenylbenzene In methanol at 30℃; for 48h; Further byproducts given;	A 88% B 2% C 67% D 8%

2-nitropropane sodium salt + 2,2'-dipyrimidyl disulfide (15718-46-4) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 1-methyl-1-nitroethylpyrimidin-2-yl sulphide (95106-83-5)

Conditions	Yield
With oxygen In N,N-dimethyl-formamide for 8h;	A 7% B 86%

2-nitro-2-nitrosopropane (5275-46-7) → 2,2-dinitropropane (595-49-3) + 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + acetone (67-64-1) + 2-Nitro-2-nitrosooxy-propane

Conditions	Yield
In 1,1,2-Trichloro-1,2,2-trifluoroethane at 31℃;	A n/a B n/a C 83% D 17%

2-nitropropane (79-46-9) + 6-nitro-N-propyl-2-trichloromethylquinazolin-4-amine (1220564-53-3) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 2-(1-chloro-2-methylprop-1-enyl)-6-nitro-N-propylquinazolin-4-amine (1220564-57-7)

Conditions	Yield
Stage #1: 2-nitropropane With tetra(n-butyl)ammonium hydroxide In dichloromethane; water at 20℃; for 0.5h; Inert atmosphere; Stage #2: 6-nitro-N-propyl-2-trichloromethylquinazolin-4-amine In dichloromethane; water at 20℃; for 4h; UV-irradiation; Inert atmosphere;	A n/a B 83%

[bis(acetoxy)iodo]benzene (3240-34-4) + 2-isocyano-5-methyl-1,1'-biphenyl (1428264-89-4) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 2,6-dimethylphenanthridine (1402547-38-9)

Conditions	Yield
With 2-nitropropane; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 20℃; for 2h; Reagent/catalyst; Solvent; Inert atmosphere; Green chemistry;	A 51% B 82%

lithium 2-nitropropane (3958-63-2) + bronidox (30007-47-7) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 5-nitro-5-(2-nitro-1-methylethyl)-1,3-dioxane (91173-72-7) + 5-nitro-5-(5-nitro-1,3-dioxa-5-cyclohexyl)-1,3-dioxacyclohexane (86251-74-3) + LiBr

Conditions	Yield
In dimethyl sulfoxide at 20℃; for 3h;	A n/a B 80% C 15% D n/a
In dimethyl sulfoxide at 20℃; for 3h; Yields of byproduct given;	A 40% B n/a C n/a D n/a

1-methyl-1-nitroethyl p-nitrophenyl sulphide (66463-89-6) + nitrocyclohexane sodium salt → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 1-(1-methyl-1-nitroethyl)-1-nitrocyclohexane (1636-28-8)

Conditions	Yield
In dimethyl sulfoxide for 4h; Irradiation;	A 14% B 76%

2-nitro-propan-2-ide (20846-00-8) + 2-nitro-2-thiocyanatopropane (74974-44-0) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9)

Conditions	Yield
In dimethyl sulfoxide for 2h; Irradiation;	72%
Mechanism; Irradiation; reactions with further anions in various conditions;

2-nitro-propan-2-ide (20846-00-8) + 1-(dichloromethyl)-5-nitroisoquinoline → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 1-(2-methyl-1-propenyl)-5-nitroisoquinoline + 1-(1-Chloro-2-methyl-propenyl)-5-nitro-isoquinoline

Conditions	Yield
In N,N-dimethyl-formamide for 24h; Irradiation;	A n/a B 72% C n/a
In dichloromethane; water for 24h; Product distribution; Irradiation; with different scavengers and solvent;	A n/a B 38% C 30%
In dichloromethane; water for 24h; Irradiation;	A n/a B 38% C 30%

sodium 2-nitropropane (24163-39-1) + 2-nitro-2-thiocyanatopropane (74974-44-0) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9)

Conditions	Yield
In dimethyl sulfoxide for 2h; Photolysis;	72%

lithium 2-nitropropane (3958-63-2) + 2,4-dibromo-2,4-dinitropentane → 2-bromo-2-nitropropane (5447-97-2) + 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + trans-1,2-dimethyl-1,2-dinitrocyclopropane

Conditions	Yield
In dimethyl sulfoxide at 18 - 20℃; for 0.00833333h;	A 5% B 70% C 25%
With m-DNB In dimethyl sulfoxide at 18 - 20℃; for 0.00833333h;	A 25% B 5% C 20%

2,2-dinitropropane (595-49-3) + sodium p-chlorothiophenolate (18803-44-6) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 1-methyl-1-nitroethyl p-chlorophenyl sulphide (52755-34-7)

Conditions	Yield
In N,N-dimethyl-formamide for 18h; Photolysis;	A n/a B 69%

tetramethyl succinic acid (630-51-3) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9)

Conditions	Yield
With nitronium tetrafluoborate; silver carbonate In N,N-dimethyl acetamide at 90℃; for 12h; Inert atmosphere; Schlenk technique; regioselective reaction;	69%

2-bromo-2-methyl-propionitrile (41658-69-9) + 2-nitropropane (79-46-9) → α,α-dimethyl-β-nitroisovaleronitrile (29770-62-5) + 2,3-dimethyl-2,3-dinitrobutane (3964-18-9)

Conditions	Yield
With potassium tert-butylate In N,N,N,N,N,N-hexamethylphosphoric triamide	A 68% B n/a

6-nitro-2-trichloromethylquinazolin-4(3H)-one (98591-28-7) + 2-lithio-2-nitropropane (147225-22-7) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 2-(1-chloro-2-methylprop-1-enyl)-6-nitroquinazolin-4(3H)-one (1220564-78-2)

Conditions	Yield
In dimethyl sulfoxide at 20℃; for 2h; UV-irradiation; Inert atmosphere;	A n/a B 67%

2-bromo-2-nitropropane (5447-97-2) + 4(5)-nitroimidazole anion (36954-04-8) → 2,2-dinitropropane (595-49-3) + 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 1-(1-methyl-1-nitroethyl)-4-nitroimidazole (117836-30-3)

Conditions	Yield
With sodium persulfate; potassium hexacyanoferrate(III) for 1h;	A n/a B 20% C 63%

lithium 2-nitropropane (3958-63-2) + 2-chloro-2-nitrohept-6-ene (96246-33-2) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 2,3-dimethyl-2,3-dinitro-7-octene (96246-38-7)

Conditions	Yield
In N,N-dimethyl-formamide for 48h; Irradiation;	A 12% B 63%

2-nitro-propan-2-ide (20846-00-8) + 1-nitro-1-thiocyanatocyclohexane (74974-48-4) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 1-(1-methyl-1-nitroethyl)-1-nitrocyclohexane (1636-28-8)

Conditions	Yield
In dimethyl sulfoxide for 4h; Irradiation;	A 16% B 61%

1-methyl-1-nitroethyl p-nitrophenyl sulphide (66463-89-6) + diethyl ethylmalonate sodium salt (18995-13-6) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + diethyl 2-(1-nitro-1-methylethyl)-2-ethylmalonate (75376-77-1)

Conditions	Yield
In N,N-dimethyl-formamide for 4h; Irradiation;	A 61% B 21%

sodium 2-nitropropane (24163-39-1) + 1-nitro-1-thiocyanatocyclohexane (74974-48-4) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 1-(1-methyl-1-nitroethyl)-1-nitrocyclohexane (1636-28-8)

Conditions	Yield
In dimethyl sulfoxide for 5h; Photolysis;	A 30% B 60%

α-nitroisopropyl phenyl sulfone (41774-06-5) + sodium p-chlorothiophenolate (18803-44-6) → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 1-methyl-1-nitroethyl p-chlorophenyl sulphide (52755-34-7)

Conditions	Yield
In N,N-dimethyl-formamide for 4h; Photolysis;	A n/a B 59%

di(benzothiazol-2-yl)disulfide (120-78-5) + 2-nitropropane sodium salt → 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 1,3-benzothiazol-2-yl 1-methyl-1-nitroethyl sulphide (75376-74-8)

Conditions	Yield
With oxygen In N,N-dimethyl-formamide for 8h;	A 11% B 58%

2-nitro-2-nitrosopropane (5275-46-7) + bis(trifluoroacetyl)peroxide (383-73-3) → 2,2-dinitropropane (595-49-3) + 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + acetone (67-64-1) + 2-Nitro-2-nitrosooxy-propane + 1,1,1-Trifluoro-2-methyl-2-nitro-propane

Conditions	Yield
In 1,1,2-Trichloro-1,2,2-trifluoroethane at 31℃; Rate constant; Mechanism; Product distribution; var. ratio diacyl peroxide;	A 55% B n/a C 30% D 7% E 8%

lithium 2-nitropropane (3958-63-2) + (p-methylphenyl)phenyliodonium bromide (2665-60-3) → formaldehyd (50-00-0) + iodobenzene (591-50-4) + 2,3-dimethyl-2,3-dinitrobutane (3964-18-9) + 4-tolyl iodide (624-31-7)

Conditions	Yield
In methanol at 30℃; for 48h; Further byproducts given;	A 37% B 44% C 6% D 54%

2,3-dimethyl-2,3-dinitrobutane (3964-18-9) → 2,3-dimethyl-2,3-diaminobutane (20485-44-3)

Conditions	Yield
With hydrogenchloride; tin for 3h; Heating;	81%
With hydrogenchloride; tin	75%
With hydrogenchloride; tin In water at 105℃; for 4h;	60%

2,3-dimethyl-2,3-dinitrobutane (3964-18-9) → N,N'-dihydroxy-2,3-dimethylbutane-2,3-diamine (14384-45-3)

Conditions	Yield
With aluminum amalgam In tetrahydrofuran; water at -7 - -2℃; for 0.75h;	79%
With aluminum amalgam In tetrahydrofuran; water at 0℃; for 0.333333h;	76%
With ammonium chloride; zinc In tetrahydrofuran at 4 - 6℃; for 16.5h;	68%

2,3-dimethyl-2,3-dinitrobutane (3964-18-9) → 2,3-diamino-2,3-dimethylbutane bishydrochloride (75804-28-3)

Conditions	Yield
Stage #1: 2,3-dimethyl-2,3-dinitrobutane With hydrogenchloride; tin In water at 50℃; for 2h; Reflux; Stage #2: With potassium hydroxide In water	61%
Stage #1: 2,3-dimethyl-2,3-dinitrobutane With hydrogenchloride; tin In water at 50℃; for 2.16667h; Reflux; Stage #2: With potassium hydroxide In water Stage #3: With hydrogenchloride In water pH=2;	61%

Upstream product

• 67-56-1 methanol 
• 38590-81-7 2-iodo-2-nitropropane 
• 563-79-1 2,3-Dimethyl-2-butene 
• 600-24-8 2-nitrobutane 
• 5447-97-2 2-bromo-2-nitropropane 
• 79-46-9 2-nitropropane 
• 64-17-5 ethanol 
• 133-13-1 ethyl diethyl malonate 
• 42759-55-7 1-(1-iodo-1-nitro-propane-1-sulfonyl)-4-methyl-benzene 
• 28273-55-4 potassium salt of 2-nitropropane 
• 51-17-2 benzoimidazole 
• 595-49-3 2,2-dinitropropane 
• 20846-00-8 2-nitro-propan-2-ide 
• 1125-99-1 1-(1-Cyclohexen-1-yl)pyrrolidine 

Downstream Products

• 20485-44-3 2,3-dimethyl-2,3-diaminobutane 
• 75-31-0 isopropylamine 
• 14384-45-3 N,N'-dihydroxy-2,3-dimethylbutane-2,3-diamine 
• 563-79-1 2,3-Dimethyl-2-butene 
• 898562-16-8 1,3-dihydroxyl-2-(2',4'-chlorophen-1'-yl)-4,4,5,5-tetramethylimidazolidine 
• 898562-23-7 2-(3'-methoxy-4'-hydroxyphenyl)-4,4,5,5-tetramethylimidazolidine-3-oxide-1-oxyl 
• 898562-15-7 1,3-dihydroxyl-2-(3'-hydroxyl-4'methoxyl)phenyl-4,4,5,5-tetramethylimidazolidine 
• 898562-22-6 2-(3'-hydroxy-4'-methoxyphenyl)-4,4,5,5-tetramethylimidazolidine-3-oxide-1-oxyl 
• 898562-12-4 1,3-dihydroxyl-2-(2',4'-dimethoxylphenyl)-4,4,5,5-tetramethylimidazolidine 
• 228712-12-7 2-(3',4'-dioxylmethylene-phenyl)-4,4,5,5-tetramethyl-imidazoline-1-oxyl-3-oxide 
• 898562-14-6 1,3-dihydroxyl-2-(3',4'-methylenedioxyphen-1'-yl)-4,4,5,5-tetramethylimidazolidine 
• 626206-32-4 2-(2-hydroxyphenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 
• 259093-33-9 2-(4-dimethylaminophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole 1-oxyl 
• 236392-17-9 1-oxyl-2-(3,4-dichlorophenyl)-3-oxo-4,4,5,5-tetramethyl-2-imidazoline 

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