- 4-Hydroxy-4-methyl-2-pentanone
- 4-Hydroxy-4-methyl-2-pentanone peroxide
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Cas Database |
| Name |
4-Hydroxy-4-methyl-2-pentanone |
EINECS | 204-626-7 |
| CAS No. | 123-42-2 | Density | 0.95 g/cm3 |
| PSA | 37.30000 | LogP | 0.73640 |
| Solubility | miscible with water | Melting Point |
-42.8 °C |
| Formula | C6H12O2 | Boiling Point | 168.1 °C at 760 mmHg |
| Molecular Weight | 116.16 | Flash Point | 61.7 °C |
| Transport Information | UN 1148 3/PG 3 | Appearance | Clear, colorless liquid |
| Safety | 24/25 | Risk Codes | 36 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
2-Hydroxy-2-methyl-4-pentanone;2-Methyl-2-pentanol-4-one;2-Methyl-4-oxo-2-pentanol;2-Methyl-4-oxopentan-2-ol;4-Hydroxy-2-keto-4-methylpentane;4-Hydroxy-4-methyl-2-oxopentane;4-Methyl-4-hydroxy-2-pentanone;Acetonyldimethylcarbinol;Diacetone alcohol; |
Article Data | 161 |
4-Hydroxy-4-methyl-2-pentanone Synthetic route
| Conditions | Yield |
|---|---|
| at 2 - 100℃; for 168h; Temperature; | 99.85% |
| ruthenium trichloride for 24h; Condensation; Heating; | 90% |
| With 1-bromomagnesio-1-bromo-2,2-diphenylcyclopropane In tetrahydrofuran at -60℃; for 0.5h; | 80% |
- 116997-41-2
4-(1-Methoxy-2-methylprop-1-enyl)-1,1'-biphenyl
A
- 123-42-2
4-Hydroxy-4-methyl-2-pentanone
B
- 720-75-2
methyl 4-phenylbenzoate
C
- 7472-38-0
1-[(1,1'-biphenyl)-4-yl]-2-hydroxy-2-methylpropan-1-on
| Conditions | Yield |
|---|---|
| With ozone In trichlorofluoromethane at -70℃; for 0.15h; Further byproducts given; | A n/a B 86% C n/a D n/a |
- 67-64-1
acetone
A
- 141-79-7
4-methyl-pent-3-en-2-one
B
- 504-20-1
phorone
C
- 123-42-2
4-Hydroxy-4-methyl-2-pentanone
| Conditions | Yield |
|---|---|
| With titanium tetrachloride; NCNMe2 In benzene at 25℃; | A 82% B 2% C 8% |
| With sodium hydroxide In benzene at 40℃; Mechanism; Kinetics; benzyltriethylammonium chloride presence; | |
| With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride In benzene at 40℃; reaction order, effect of concentration on the initial rate; | |
| With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride In benzene at 40℃; Mechanism; effect concentrations, initial rate; | |
| With MgO/ZrO2 mixed oxides at 249.84℃; |
- 29882-07-3
4-chlorobutanal dimethyl acetal
A
- 123-42-2
4-Hydroxy-4-methyl-2-pentanone
B
- 91988-32-8
4-iodobutyraldehyde dimethyl acetal
C
- 77406-93-0
4-iodobutyraldehyde
| Conditions | Yield |
|---|---|
| With sodium iodide In acetone at 56℃; for 10h; | A n/a B 80% C n/a |
- 100-44-7
benzyl chloride
- 67-64-1
acetone
A
- 123-42-2
4-Hydroxy-4-methyl-2-pentanone
B
- 100-86-7
2-Methyl-1-phenyl-2-propanol
| Conditions | Yield |
|---|---|
| With tetra-(n-butyl)ammonium iodide In N,N-dimethyl-formamide for 5h; electrolysis; | A n/a B 75% |
- 57283-21-3
4-(tetrahydropyranyl-2-oxy)-4-methyl-2-pentanone
- 123-42-2
4-Hydroxy-4-methyl-2-pentanone
| Conditions | Yield |
|---|---|
| With poly-p-styryl-acetonyltriphenylphosphonium bromide In methanol at 20℃; for 12h; | 74% |
| Conditions | Yield |
|---|---|
| Stage #1: cis/trans-1,1,2-tribromo-3-phenylcyclopropane With methyllithium at -80 - 20℃; for 0.5h; Stage #2: acetone | A n/a B 73% |
| Stage #1: cis/trans-1,1,2-tribromo-3-phenylcyclopropane With methyllithium In diethyl ether at -82 - 20℃; for 0.966667h; Inert atmosphere; Stage #2: acetone In diethyl ether at -60 - 20℃; Inert atmosphere; | A n/a B 106 mg |
- 123-42-2
4-Hydroxy-4-methyl-2-pentanone
| Conditions | Yield |
|---|---|
| With poly-p-styryl-acetonyltriphenylphosphonium bromide In methanol at 20℃; for 10h; | 70% |
- 123-42-2
4-Hydroxy-4-methyl-2-pentanone
| Conditions | Yield |
|---|---|
| With poly-p-styryl-acetonyltriphenylphosphonium bromide In methanol at 20℃; for 12h; | 70% |
- 123934-62-3
5-(trifluoroacetamido)pentyl trifluoroacetate
- 74-88-4
methyl iodide
A
- 123-42-2
4-Hydroxy-4-methyl-2-pentanone
B
- 123934-63-4
N-methyl-N-(5-hydroxy-1-pentyl)trifluoroacetamide
| Conditions | Yield |
|---|---|
| With potassium hydroxide In acetone for 0.0833333h; Heating; | A n/a B 63% |
4-Hydroxy-4-methyl-2-pentanone Chemical Properties
IUPAC Name: 4-hydroxy-4-methylpentan-2-one
Synonyms of Diacetone alcohol (CAS NO.123-42-2): 2-Methyl-2-pentanol-4-one ; 4-Hydroxy-2-keto-4-methylpentane ; Diacetonalcohol ; Dimethyl acetonyl carbinol ; 2-Pentanone, 4-hydroxy-4-methyl-
CAS NO: 123-42-2
Molecular Formula: C6H12O2
Molecular Weight: 116.16
Molecular Structure:
EINECS: 204-626-7
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 3
Polar Surface Area: 37.3 Å2
Index of Refraction: 1.426
Molar Refractivity: 31.37 cm3
Molar Volume: 122.2 cm3
Surface Tension: 30.6 dyne/cm
Density: 0.95 g/cm3
Flash Point: 61.7 °C
Enthalpy of Vaporization: 47.1 kJ/mol
Boiling Point: 168.1 °C at 760 mmHg
Vapour Pressure: 0.539 mmHg at 25°C
Melting Point: -42.8 °C
Water Solubility: Miscible
Appearance: Clear, colorless liquid
Product Categories of Diacetone alcohol (CAS NO.123-42-2): Industrial/Fine Chemicals
Stability: Stable. Flammable. Incompatible with strong oxidizing agents, amines, ammonia, strong acids, strong bases, alkalies, aluminium
4-Hydroxy-4-methyl-2-pentanone Uses
Uses of Diacetone alcohol (CAS NO.123-42-2) :
Diacetone alcohol is used in cellulose ester lacquers, particularly of the brushing type, where it produces brilliant gloss and hard film and where its lack of odor is desirable. Besides Diacetone alcohol is also used in lacquer thinners, dopes, wood stains, wood preservatives and printing pastes; in coating compositions for paper and textiles; in making artificial silk and leather; in imitation gold leaf; in celluloid cements; as a preservative for animal tissue; in metal cleaning compounds; in the manufacture of photographic film; and in hydraulic brake fluids, where it is usually mixed with an equal volume of castor oil.
4-Hydroxy-4-methyl-2-pentanone Production
Preparation of Diacetone alcohol (CAS NO.123-42-2) entails the Ba(OH)2-catalyzed condensation of two molecules of acetone. It undergoes dehydration to give the α,β-unsaturated ketone, mesityl oxide: Hydrogenation of mesityl oxide gives the industrial solvent, methyl isobutyl ketone .
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4-Hydroxy-4-methyl-2-pentanone Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| human | TCLo | inhalation | 100ppm (100ppm) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: HEADACHE GASTROINTESTINAL: NAUSEA OR VOMITING | Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 21, 1974. |
| human | TCLo | inhalation | 400ppm (400ppm) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 21, 1974. |
| mouse | LD50 | intraperitoneal | 933mg/kg (933mg/kg) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 3, 1961. | |
| mouse | LD50 | oral | 3950mg/kg (3950mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 669, 1956. | |
| rabbit | LD50 | skin | 13500mg/kg (13500mg/kg) | Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 21, 1974. | |
| rabbit | LDLo | intramuscular | 2792mg/kg (2792mg/kg) | BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928. |
| rabbit | LDLo | intravenous | 2792mg/kg (2792mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928. |
| rabbit | LDLo | oral | 4653mg/kg (4653mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928. |
| rat | LCLo | inhalation | 1000ppm/4H (1000ppm) | National Technical Information Service. Vol. OTS0557741, | |
| rat | LD50 | oral | 2520mg/kg (2520mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LIVER: OTHER CHANGES | National Technical Information Service. Vol. OTS0557732, |
| rat | LDLo | intravenous | 3024mg/kg (3024mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA | Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928. |
4-Hydroxy-4-methyl-2-pentanone Consensus Reports
Reported in EPA TSCA Inventory.
4-Hydroxy-4-methyl-2-pentanone Safety Profile
Safety Information for Diacetone alcohol(123-42-2)
Hazard Codes: 
Xi
Risk Statements: 36
36: Irritating to eyes
Safety Statements: 24/25
S24/25: Avoid contact with skin and eyes.
RIDADR: UN 1148 3/PG 3
WGK: Germany 1
RTECS: SA9100000
F: 9
HazardClass: 3
PackingGroup: III
Moderately toxic by ingestion and intraperitoneal routes. Mildly toxic by skin contact. Human systemic effects by inhalation: headache, nausea or vomiting, eye and pulmonary changes. A skin, mucous membrane, and severe eye irritant. Can cause anemia and damage to liver and kidneys. Narcotic in high concentration. Flammable liquid when exposed to heat or flame; can react with oxidizing materials. Explosive in the form of vapor when exposed to heat or flame. To fight fire, use alcohol foam, foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
4-Hydroxy-4-methyl-2-pentanone Standards and Recommendations
OSHA PEL: TWA 50 ppm
ACGIH TLV: TWA 50 ppm
DFG MAK: 50 ppm (240 mg/m3)
NIOSH REL: (Ketones) TWA 240 mg/m3
DOT Classification: 3; Label: Flammable Liquid
4-Hydroxy-4-methyl-2-pentanone Analytical Methods
For occupational chemical analysis use NIOSH: Alcohols III, 1402.
4-Hydroxy-4-methyl-2-pentanone Specification
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Vapors can travel to a source of ignition and flash back. Will burn if involved in a fire. Containers may explode in the heat of a fire. Combustible liquid.
Extinguishing Media: Use water spray to cool fire-exposed containers. Use dry chemical, carbon dioxide, or alcohol-resistant foam.
Handling: Use spark-proof tools and explosion proof equipment. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container.
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