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| CAS No.: | 75-97-8 |
|---|---|
| Name: | 3,3-Dimethyl-2-butanone |
| Article Data: | 357 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H12O |
| Molecular Weight: | 100.161 |
| Synonyms: | 3,3-Dimethyl-2-butanone;Pinakolin [German];2-Butanone,3,3-dimethyl-;3,3-Dimethylbutanone;t-butyl methyl ketone;Pinacoline;Methyl t-butyl ketone;3,3-dimethylbutan-2-one;tert-Butyl methyl ketone;2, 2-Dimethyl-3-butanone;Ketone, tert-butyl methyl;2,2-Dimethyl-3-butanone;Methyltert-butyl ketone;2-Butanone, 3,3-dimethyl-;4-01-00-03310 (Beilstein Handbook Reference);1,1,1-Trimethylacetone;2,2-Dimethylbutanone;3, 3-Dimethyl-2-butanone;Ketone, t-butyl methyl;Pinacolin;Pinakolin;Methyl tert-butyl ketone; |
| EINECS: | 200-920-4 |
| Density: | 0.802 g/cm3 |
| Melting Point: | -52.5 °C |
| Boiling Point: | 104.9 °C at 760 mmHg |
| Flash Point: | 23.9 °C |
| Solubility: | 2.44 g/100 mL (15 °C) in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 F,  Xn,  Xi
|
| Risk Codes: | 11-22-10 |
| Safety: | 9-16-29-33-20/21 |
| Transport Information: | UN 1224 3/PG 2 |
| PSA: | 17.07000 |
| LogP: | 1.62150 |
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| Conditions | Yield |
|---|---|
| With aluminium phosphate aluminium oxide catalyst Heating; | 100% |
| With silica-supported orthophosphoric acid In neat (no solvent) at 180℃; for 0.5h; Catalytic behavior; Temperature; Time; Pinacol Rearrangement; Green chemistry; | 100% |
| With [Fe3O(OOCC6H5)6(H2O)3]4[α-SiW12O40] In toluene at 99.84℃; for 6h; | 80% |
- 133619-37-1
C6H12OS
- 75-97-8
3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| Ambient temperature; | 100% |
| Ambient temperature; Yield given; |
- 5076-20-0
2,3-dimethyl-2,3-epoxybutane
A
- 75-97-8
3,3-dimethyl-butan-2-one
B
- 76-09-5
2,3-dimethyl-2,3-butane diol
C
- 10473-13-9
2,3-dimethyl-1-buten-3-ol
| Conditions | Yield |
|---|---|
| With perchloric acid; sodium perchlorate at 25℃; Yields of byproduct given; | A n/a B 99.93% C n/a |
| With perchloric acid; sodium perchlorate at 25℃; Product distribution; heterogeneous reaction; |
- 464-07-3, 20281-91-8
3,3-dimethyl-2-butanol
- 75-97-8
3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| With 2,2,6,6-tetramethyl-piperidine-N-oxyl; trichloroisocyanuric acid; sodium hydrogencarbonate; sodium bromide In water; acetone at 20℃; for 1h; | 98% |
| With dihydrogen peroxide In water; tert-butyl alcohol at 80℃; for 24h; | 97% |
| With Ni(NTf2)2·xH2O; 4-mercapto-4-oxide-dinaphtho<2,1-d:1',2'-f><1,3,2>dioxaphosphepin; 9-(2-mesityl)-10-methylacridinium perchlorate In dichloromethane at 27 - 29℃; for 20h; Inert atmosphere; Irradiation; | 91% |
| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine; 6C6H15P*4CF3O3S(1-)*2Ru(2+); acetone at 20℃; for 0.75h; | 98% |
- 10341-64-7, 20259-50-1, 2475-93-6
pinacolone oxime
- 75-97-8
3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| With silica gel; copper(II) nitrate In tetrachloromethane for 1h; Heating; | 97% |
| With dihydrogen peroxide; tripropylammonium fluorochromate (VI) In acetone at 0 - 10℃; for 1.5h; | 97% |
| With sodium tungstate; dihydrogen peroxide In water; acetone at -5 - 20℃; for 5h; | 70% |
- 39263-43-9
3,3-dimethyl-butan-2-one-phenylhydrazone
- 75-97-8
3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| With baker's yeast; phosphate buffer In ethanol at 37℃; for 14h; | 93% |
| With iron(II) sulfate In chloroform at 20℃; for 1h; Hydrolysis; | 91% |
- 26785-73-9
2-(t-butyl)-2-methyl-1,3-dithiolane
- 75-97-8
3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| With silica gel; copper(II) nitrate In tetrachloromethane for 0.25h; Ambient temperature; | 93% |
- 35856-82-7
3,3,4,4-tetramethyl-1,2-dioxetane
- 1486-28-8
diphenyl(methyl)phosphine
A
- 75-97-8
3,3-dimethyl-butan-2-one
B
- 88635-85-2
2,2-dihydro-4,4,5,5-tetramethyl-2-methyl-2,2-diphenyl-1,3,2-dioxaphospholane
| Conditions | Yield |
|---|---|
| In benzene-d6 at 19.5℃; Kinetics; other temperatures; | A 7% B 92% |
| In benzene-d6 at 19.5℃; Kinetics; Rate constant; Thermodynamic data; other temperatures, different concentrations, isotope effects; Ea, ΔS(excit); | A 8% B 92% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; hydroquinone In diphenylether at 75℃; for 6h; Temperature; Solvent; Concentration; Reagent/catalyst; | 91.1% |
- 2698-41-1Propanedinitrile,2-[(2-chlorophenyl)methylene]-
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Chemistry
IUPAC Name: 3,3-Dimethylbutan-2-one
Synonyms of 3,3-Dimethyl-2-butanone (CAS NO.75-97-8): 1,1,1-Trimethylacetone ; 2,2-Dimethyl-3-butanone ; 2,2-Dimethylbutanone ; 2-Butanone, 3,3-dimethyl- ; 3,3-Dimethylbutanone ; 4-01-00-03310 (Beilstein Handbook Reference) ; AI3-03075 ; BRN 1209331 ; EINECS 200-920-4 ; HSDB 5210 ; Ketone, t-butyl methyl ; Ketone, tert-butyl methyl ; Methyl t-butyl ketone ; Methyl tert-butyl ketone ; Methyltert-butyl ketone ; NSC 935 ; Pinacolin ; Pinacoline ; Pinacolone ; Pinakolin ; Pinakolin [German] ; t-Butyl methyl ketone ; tert-Butyl methyl ketone
CAS NO: 75-97-8
Molecular Formula of 3,3-Dimethyl-2-butanone (CAS NO.75-97-8): C6H12O
Molecular Weight: 100.1589
Molecular Structure:
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Melting Point: -52.5 °C
ProductCategories: Organics ; ketone
Polar Surface Area: 17.07 ?2
Index of Refraction: 1.394
Molar Refractivity: 29.84 cm3
Molar Volume: 124.7 cm3
Surface Tension: 22.2 dyne/cm
Density of 3,3-Dimethyl-2-butanone (CAS NO.75-97-8): 0.802 g/cm3
Flash Point: 23.9 °C
Enthalpy of Vaporization: 33.39 kJ/mol
Boiling Point: 104.9 °C at 760 mmHg
Vapour Pressure: 30.3 mmHg at 25°C
Uses
3,3-Dimethyl-2-butanone (CAS NO.75-97-8) is used as an intermediate for biologically active products such as antibacterial, antifungal, antiviral and antituberculous.
Production
3,3-Dimethyl-2-butanone (CAS NO.75-97-8) can be prepared by coupling reaction between the carbonyl groups with a magnesium-mercury amalgam.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC50 | inhalation | 5700mg/m3 (5700mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. | |
| mouse | LD50 | oral | 1625mg/kg (1625mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. | |
| rabbit | LD50 | oral | 900mg/kg (900mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. | |
| rat | LD50 | oral | 610mg/kg (610mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Hazard Codes: 
F,
Xn
Xi
Risk Statements: 11-22-10
R11: Highly flammable.
R22: Harmful if swallowed.
R10: Flammable.
Safety Statements: 9-16-29-33-20/21
S9: Keep container in a well-ventilated place.
S16: Keep away from sources of ignition.
S29: Do not empty into drains.
S33: Take precautionary measures against static discharges.
S20: When using, do not eat or drink.
S21: When using do not smoke.
RIDADR: UN 1224 3/PG 2
WGK Germany: 2
RTECS: EL7700000
Hazard Note: Irritant/Highly Flammable
HazardClass: 3
PackingGroup: II
HS Code: 29141990
Moderately toxic by ingestion and subcutaneous routes. Slightly toxic by inhalation. A dangerous fire hazard when exposed to heat, flame or oxidizers. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
CONTENT: 98.0% min
WATER: 1.0% max
Specification
Storage: Keep away from sources of ignition. Keep in a cool, well-ventilated place. Keep away from heat. Keep container tightly closed. Ground all equipment containing material. Flammable materials should be stored in a separate safety storage cabinet or room. A refrigerated room would be preferable for materials with a flash point lower than 37.8°C (100°F).