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Acetone

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Name

Acetone

EINECS 200-662-2
CAS No. 67-64-1 Density 0.773 g/cm3
PSA 17.07000 LogP 0.59530
Solubility soluble in water Melting Point -95--93 °C, 178-180 K, -139--136 °F
Formula C3H6O Boiling Point 56-57 °C, 329-330 K, 133-134 °F
Molecular Weight 58.08 Flash Point -17 °C
Transport Information UN 1090 3/PG 2 Appearance clear colorless liquid
Safety 9-16-26 Risk Codes 11-36-66-67
Molecular Structure Molecular Structure of 67-64-1 (Acetone) Hazard Symbols FlammableF,IrritantXi
Synonyms

Dimethyl ketone;Dimethylformaldehyde;NSC 135802;Propanone;Pyroacetic ether;beta-Ketopropane;Acetone(8CI);Methyl ketone (6CI);2-Propanone;

Article Data 2732

Acetone Synthetic route

67-63-0

isopropyl alcohol

67-64-1

acetone

Conditions
ConditionsYield
With trans-4L1(O)2>ClO4 In acetonitrile at 25℃; for 7h; stoicheiometric oxidation ( electrochemical oxidation in a non-aqueous medium (acetonitrile), an Ag-AgNO3 reference electrode;100%
With C19H20N3O2Ru(2+)*2F6P(1-) In aq. buffer at 24.84℃; for 1h; pH=1.8; Thermodynamic data; Activation energy; Reagent/catalyst;100%
With tert-butylethylene; C32H52ClIrP2; sodium t-butanolate at 200℃; for 2h; Catalytic behavior; Reagent/catalyst; Inert atmosphere; Glovebox;100%
110-86-1

pyridine

31562-43-3

tert-butylsulfinyl chloride

A

628-13-7

pyridine hydrochloride

B

67-64-1

acetone

C

pyridinium tert-butylsulfonate

D

75-65-0

tert-butyl alcohol

Conditions
ConditionsYield
With tert.-butylhydroperoxide In chloroform at 20℃; for 2h; Further byproducts given;A 100%
B 20%
C 40%
D 55%
76-09-5

2,3-dimethyl-2,3-butane diol

67-64-1

acetone

Conditions
ConditionsYield
With N-Bromosuccinimide; water; potassium carbonate; triphenylbismuthane In acetonitrile for 2h;100%
With tert.-butylhydroperoxide; bis(acetylacetonato)dioxidomolybdenum(VI) In chlorobenzene at 60℃; for 24h;99%
With tert.-butylhydroperoxide; chromium tetra(tert-butoxide) In benzene at 20℃; for 24h;90%
3968-30-7

5-cyclopentylidene-2,2-dimethyl-1,3-dioxane-4,6-dione

A

2873-50-9

butatriene

B

74-85-1

ethene

C

124-38-9

carbon dioxide

D

1165952-91-9

cyclohexa-1,3-diene

E

67-64-1

acetone

F

71-43-2

benzene

Conditions
ConditionsYield
With variation of temp. at 550℃; Product distribution;A 4%
B 11.9%
C 100%
D 39.2%
E 101.9 %
F 3.3%
110-82-7

cyclohexane

84210-61-7

perpentene-4 oate de tertiobutyle

A

92-51-3

cyclohexylcyclohexane

B

1678-93-9

butylcyclohexane

C

96009-79-9

cyclohexyl-5 pentanolide-4

D

67-64-1

acetone

E

108-29-2

5-methyl-dihydro-furan-2-one

F

75-65-0

tert-butyl alcohol

Conditions
ConditionsYield
at 120℃; for 4h; Product distribution; Mechanism; different ratios of reactant, reactants, reaction times and temperatures;A 5%
B 5%
C 35%
D n/a
E 1%
F 100%
110-82-7

cyclohexane

80037-90-7

1,1,3,3-tetramethyl-2,3-dihydro-1H-isoindol-2-yloxoyl radical

37421-16-2

2-(t-butylazo)prop-2-yl hydroperoxide

A

89482-40-6

2-cyclohexyloxy-1,1,3,3-tetramethyl-2,3-dihydro-1H-isoindole

B

93524-81-3

2-tert-butoxy-1,1,3,3-tetramethylisoindoline

C

67-64-1

acetone

D

115-11-7

isobutene

Conditions
ConditionsYield
at 70℃; for 17h; Mechanism; Rate constant; Thermodynamic data; var. of nitroxide, solvent, temp., EA, ΔH(excit.), ΔS(excit.);A 96%
B 82%
C 100%
D 15%
83073-73-8

2-(octylsulfonyl)ethyl tert-butyl peroxide

A

34557-54-5

methane

B

20466-47-1

2-hydroxyethyl octyl sulfone

C

67-64-1

acetone

D

75-65-0

tert-butyl alcohol

Conditions
ConditionsYield
In various solvent(s) at 145℃; Rate constant; Thermodynamic data; E(act.);A n/a
B 100%
C n/a
D n/a
120711-57-1

H-Dmt-Gly-Gly-Ala-OH trifluoroacetate salt

A

120711-58-2

H-Cys-Gly-Gly-Ala-OH

B

67-64-1

acetone

Conditions
ConditionsYield
In ethanol; water Heating;A 100%
B n/a
108-22-5

Isopropenyl acetate

108-95-2

phenol

A

67-64-1

acetone

B

122-79-2

Phenyl acetate

Conditions
ConditionsYield
With potassium carbonate; Aliquat 336 In neat (no solvent) at 70℃; for 0.5h;A n/a
B 100%
With potassium carbonate; Aliquat 336 In neat (no solvent) at 70℃; for 0.5h; Product distribution;A n/a
B 100%
34107-52-3

2,2-dimethyl-5-(phenyl-λ3-iodaneylidene)-1,3-dioxane-4,6-dione

A

2033-24-1

cycl-isopropylidene malonate

B

591-50-4

iodobenzene

C

67-64-1

acetone

Conditions
ConditionsYield
With dirhodium tetraacetate In dichloromethane at 20℃; Product distribution;A 33%
B 100%
C 5%

Acetone Specification

Acetone, with the CAS register number 67-64-1, is a clear colorless liquid with a sweetish odor. The substance which is the organic compound with the formula C3H6O has EINECS register number 200-662-2. Acetone is soluble in water. Acetone can form explosive mixtures with chromic anhydride, chromyl alcohol, hexacholromelamine, hydrogen peroxide, permonosulfuric acid, potassium terbutoxide and thioglycol. You should keep Acetone away from heat, sparks and flame. What's more, Acetone should be stored in a cool, dry place, and its container should be kept closed when not in use. In addition, Acetone can be restored by reductant into isopropyl alcohol and pinacolone. Acetone is relatively stable with oxidan, however, reacts with strong oxidizer oxidation, like alkaline potassium permanganate or chromium acid, can generate acetic acid, formic acid, carbon dioxide and water.

Physical properties about Acetone are: (1)ACD/LogP: -0.042; (2)ACD/LogD (pH 5.5): -0.04; (3)ACD/LogD (pH 7.4): -0.04; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 22.61; (7)ACD/KOC (pH 7.4): 22.61; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.345; (10)Molar Refractivity: 15.977 cm3; (11)Molar Volume: 75.176 cm3; (12)Polarizability: 6.334 10-24cm3; (13)Surface Tension: 18.818000793457 dyne/cm; (14)Density: 0.773 g/cm3; (15)Flash Point: -17.222 °C; (16)Enthalpy of Vaporization: 29.1 kJ/mol; (17)Boiling Point: 46.458 °C at 760 mmHg; (18)Vapour Pressure: 348.445007324219 mmHg at 25°C

Preparation of Acetone: Previously, Acetone was produced by the dry distillation of acetates, for example calcium acetate. During World War I, Acetone was produced via bacterial fermentation, as developed by Chaim Weizmann in order to help the British war effort. This Acetone Butanol Ethanol process was abandoned due to the small yields. Nowadays, Acetone is produced directly or indirectly from propylene. Approximately 83 % of Acetone is produced via the cumene process, as a result, acetone production is tied to phenol production. In the cumene process, benzene is alkylated with propylene and the resulting cumene (isopropylbenzene) is oxidized by air to give phenol and Acetone:

Preparation of Acetone

 

Besides, Acetone can be produced by acetylene with water vapor using zinc oxide as the catalyst.

2 C2H2 + 3 H2O → (CH3)2CO + CO2↑ + 2 H2

In addition, oxidation or dehydrogenation of isopropyl alcohol can be used to prepare Acetone. The isopropyl alcohol reacts with hydrogen peroxide to give Acetone. The isopropyl alcohol and acraldehyde can be used to generate Acetone.

Uses of Acetone: Acetone is also used extensively as a solvent for the safe transporting and storing of acetylene, which cannot be safely pressurized as a pure compound. Acetone is used in a variety of general medical and cosmetic applications and is also listed as a component in food additives and food packaging. In the laboratory, Acetone is used as a polar aprotic solvent in a variety of organic reactions, such as SN2 reactions.It also can be used as the active ingredient in nail polish remover and as paint thinner. Acetone is a good solvent for most plastics and synthetic fibers including those used in laboratory bottles made of polystyrene, polycarbonate and some types of polypropylene. It also can be used as a solvent and production of methyl methacrylate and bisphenol A. The procedures of producing methyl methacrylate and bisphenol A are as the following:

(CH3)2CO + HCN → (CH3)2C(OH)CN
(CH3)2C(OH)CN + CH3OH → CH2=(CH3)CCO2CH3 + NH3
(CH3)2CO + 2 C6H5OH → (CH3)2C(C6H4OH)2 + H2O

When you are using Acetone, you should be very cautious about it. Acetone is highly flammable and irritant, which is irritating to eyes. If repeated exposure, Acetone may cause skin dryness or cracking. Its vapours may cause drowsiness and dizziness. In addition, you should keep its container in a well-ventilated place and keep Acetone away from sources of ignition - No smoking.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C
(2)InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
(3)InChIKey: CSCPPACGZOOCGX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intraperitoneal 8gm/kg (8000mg/kg) BEHAVIORAL: COMA

GASTROINTESTINAL: ALTERATION IN GASTRIC SECRETION
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 18, Pg. 218, 1884.
dog LDLo oral 8gm/kg (8000mg/kg) BEHAVIORAL: ATAXIA

BEHAVIORAL: COMA

MUSCULOSKELETAL: JOINTS
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 18, Pg. 218, 1884.
dog LDLo subcutaneous 5gm/kg (5000mg/kg)   Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 18, Pg. 218, 1884.
guinea pig LD50 skin > 9400uL/kg (9.4mL/kg)   Toxicology and Applied Pharmacology. Vol. 7, Pg. 559, 1965.
guinea pig LDLo subcutaneous 5gm/kg (5000mg/kg)   Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 5, Pg. 1, 1933.
human TCLo inhalation 500ppm (500ppm) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of Industrial Hygiene and Toxicology. Vol. 25, Pg. 282, 1943.
man LDLo unreported 1159mg/kg (1159mg/kg)   "Poisoning; Toxicology, Symptoms, Treatments," 2nd ed., Arena, J.M., Springfield, IL, C.C. Thomas, 1970Vol. 2, Pg. 73, 1970.
man TCLo inhalation 440ug/m3/6M (0.44mg/m3) BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 42(8), Pg. 42, 1977.
man TCLo inhalation 10mg/m3/6H (10mg/m3)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 42(8), Pg. 42, 1977.
man TCLo inhalation 12000ppm/4H (12000ppm) GASTROINTESTINAL: NAUSEA OR VOMITING

BEHAVIORAL: MUSCLE WEAKNESS
Annals of Occupational Hygiene. Vol. 16, Pg. 73, 1973.
man TDLo oral 2857mg/kg (2857mg/kg) BEHAVIORAL: COMA

KIDNEY, URETER, AND BLADDER: OTHER CHANGES
"Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 64, 1969.
man TDLo oral 2857mg/kg (2857mg/kg) BEHAVIORAL: COMA Diabetes. Vol. 15, Pg. 810, 1966.
mouse LC50 inhalation 44gm/m3/4H (44000mg/m3)   Current Toxicology. Vol. 1, Pg. 47, 1993.
mouse LD50 intraperitoneal 1297mg/kg (1297mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 1, 1961.
mouse LD50 oral 3gm/kg (3000mg/kg)   Pharmaceutical Chemistry Journal Vol. 14, Pg. 162, 1980.
mouse LDLo intravenous 4gm/kg (4000mg/kg)   FAO Nutrition Meetings Report Series. Vol. 48A, Pg. 86, 1970.
rabbit LD50 oral 5340mg/kg (5340mg/kg)   FAO Nutrition Meetings Report Series. Vol. 48A, Pg. 86, 1970.
rabbit LDLo intravenous 1576mg/kg (1576mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928.
rabbit LDLo skin 20mL/kg (20mL/kg)   Union Carbide Data Sheet. Vol. 5/7/1970,
rat LC50 inhalation 50100mg/m3/8H (50100mg/m3)   American Industrial Hygiene Association Journal. Vol. 20, Pg. 364, 1959.
rat LD50 intravenous 5500mg/kg (5500mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 1, 1974.
rat LD50 oral 5800mg/kg (5800mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: TREMOR
Journal of Toxicology and Environmental Health. Vol. 15, Pg. 609, 1985.
rat LDLo intraperitoneal 500mg/kg (500mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

BEHAVIORAL: MUSCLE WEAKNESS

KIDNEY, URETER, AND BLADDER: RENAL FUNCTION TESTS DEPRESSED
Journal of Pharmacy and Pharmacology. Vol. 11, Pg. 150, 1959.