CAS No.123-42-2,4-Hydroxy-4-methyl-2-pentanone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	123-42-2
Name:	4-Hydroxy-4-methyl-2-pentanone
Article Data:	161

Formula:	C₆H₁₂O₂
Molecular Weight:	116.16
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;
EINECS:	204-626-7
Density:	0.95 g/cm³
Melting Point:	-42.8 °C
Boiling Point:	168.1 °C at 760 mmHg
Flash Point:	61.7 °C
Solubility:	miscible with water
Appearance:	Clear, colorless liquid
Hazard Symbols:	Xi
Risk Codes:	36
Safety:	24/25
Transport Information:	UN 1148 3/PG 3
PSA:	37.30000
LogP:	0.73640

Synthetic route

: 67-64-1
acetone

: 123-42-2
4-Hydroxy-4-methyl-2-pentanone

Conditions

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

D: β,β-Dimethoxy-α,α-dimethyl(1,1'-biphenyl)-4-ethanol

Conditions

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

...Expand

: 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

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℃;

...Expand

: 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

Conditions	Yield
With sodium iodide In acetone at 56℃; for 10h;	A n/a B 80% C n/a

...Expand

: 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

Conditions	Yield
With tetra-(n-butyl)ammonium iodide In N,N-dimethyl-formamide for 5h; electrolysis;	A n/a B 75%

...Expand

: 57283-21-3
4-(tetrahydropyranyl-2-oxy)-4-methyl-2-pentanone

: 123-42-2
4-Hydroxy-4-methyl-2-pentanone

Conditions

Conditions	Yield
With poly-p-styryl-acetonyltriphenylphosphonium bromide In methanol at 20℃; for 12h;	74%

: 67-64-1
acetone

: cis/trans-1,1,2-tribromo-3-phenylcyclopropane

A: 123-42-2
4-Hydroxy-4-methyl-2-pentanone

B: 2-(3-phenylcyclopropenyl)-propan-2-ol

Conditions

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

...Expand

: 4-(1-ethoxyethoxy)-4-methyl-2-pentanone

: 123-42-2
4-Hydroxy-4-methyl-2-pentanone

Conditions

Conditions	Yield
With poly-p-styryl-acetonyltriphenylphosphonium bromide In methanol at 20℃; for 10h;	70%

: 4-(tetrahydrofuranyl-2-oxy)-4-methyl-2-pentanone

: 123-42-2
4-Hydroxy-4-methyl-2-pentanone

Conditions

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

Conditions	Yield
With potassium hydroxide In acetone for 0.0833333h; Heating;	A n/a B 63%

...Expand

Raw Materials

111-66-0

1066-26-8

110-82-7

29882-07-3

141-79-7

75-16-1

13635-04-6

100-44-7

Downstream Products

75-65-0

33553-93-4

89406-85-9

109-89-7

24892-49-7

108-10-1

107-03-9

6260-32-8

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Chemistry

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

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.

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 .

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.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Safety Information for Diacetone alcohol(123-42-2)
Hazard Codes: Irritant 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.

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

Analytical Methods

For occupational chemical analysis use NIOSH: Alcohols III, 1402.

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.