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Cyclohexanone(CAS No. 108-94-1)

Cyclohexanone C6H10O (cas 108-94-1) Molecular Structure

108-94-1 Structure

Identification and Related Records

【Name】
Cyclohexanone
【CAS Registry number】
108-94-1
【Synonyms】
Anon
caswellno270
Cicloesanone
Cykloheksanon
cykloheksanon(polish)
epapesticidechemicalcode025902
Hexanon
Hytrol O
【EINECS(EC#)】
203-631-1
【Molecular Formula】
C6H10O (Products with the same molecular formula)
【Molecular Weight】
98.14
【Inchi】
InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
【InChIKey】
JHIVVAPYMSGYDF-UHFFFAOYSA-N
【Canonical SMILES】
C1CCC(=O)CC1
【MOL File】
108-94-1.mol

Chemical and Physical Properties

【Appearance】
Colourless liquid.
【Density】
0.947
【Melting Point】
-47℃
【Boiling Point】
155℃
【Vapour】
13.3mmHg at 25°C
【Refractive Index】
1.445-1.456
【Flash Point】
46℃
【Water】
150 g/L (10℃)
【Solubilities】
Water solubility: 150 g/L (20 °C)
【Color/Form】
Oily liquid
Water-white to pale yellow liquid
【Stability】
Stable. Combustible. Incompatible with strong oxidizing agents.
【Storage temp】
Flammables area.
【Spectral properties】
INDEX OF REFRACTION: 1.4507 @ 20 DEG C
MAX ABSORPTION (ALCOHOL): 284 NM (LOG E= 1.26); SADTLER REFERENCE NUMBER: 166 (IR, PRISM); 51 (IR, GRATING)
IR: 4789 (Coblentz Society Spectral Collection)
UV: 65 (Sadtler Research Laboratories Spectral Collection)
NMR: 10208 (Sadtler Research Laboratories Spectral Collection)
MASS: 227 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:98.143 [g/mol]
Molecular Formula:C6H10O
XLogP3:0.8
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:0
Tautomer Count:2
Exact Mass:98.073165
MonoIsotopic Mass:98.073165
Topological Polar Surface Area:17.1
Heavy Atom Count:7
Formal Charge:0
Complexity:68.2
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R10;R20
【Safety Statements 】
S25
【HazardClass】
3
【Safety】
Hazard Codes:HarmfulXn
Risk Statements: 10-20
R10:Flammable.
R20:Harmful by inhalation.
Safety Statements: 25
S25:Avoid contact with eyes.
Cyclohexanone (CAS NO.108-94-1) is not carcinogenic and is only moderately toxic, with a TLV of 25 ppm for the vapor. It is an irritant.A recent study of plastic tubing used in medical procedures that circulate blood outside the body suggests a link between this compound and decreased heart function, swelling, loss of taste and short term memory loss.
【PackingGroup 】
III
【Skin, Eye, and Respiratory Irritations】
Inhalation of vapor can cause irritation of mucous membranes. Contact of liquid may produce dermatitis in sensitive individuals.
【Cleanup Methods】
Remove all ignition sources. Ventilate area of spill or leak. For small quantities of liquids containing cyclohexanone, absorb on paper towels and place in an appropriate container. Place towels in a safe place (such as a fume hood) for evaporation. Allow sufficient time for evaporation of the vapors so that the hood ductwork is free from cyclohexanone vapors. Burn the paper in a suitable location away from combustible materials.
Large quantities of liquids containing cyclohexanone may be absorbed in vermiculite, dry sand, earth, or a similar material and placed in an appropriate container. Cyclohexanone should not be allowed to enter a confined space such as a sewer because of the possibility of an explosion. Cyclohexanone may be collected by vacuuming with an appropriate system. If a vacuum system is used, there should be no sources of ignition in the vicinity of the spill and flashback prevention devices should be provided.
Absorb on paper. Evaporate on a glass or an iron dish in hood. Burn the paper.
【Transport】
UN 1915
【Fire Fighting Procedures】
Alcohol foam, dry chemical or carbon dioxide
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible.
【Fire Potential】
Moderate, when exposed to heat or flame; can react vigorously with oxidizing materials.
Cyclohexanone should not present a problem of flammability unless handled at elevated temp.
【Formulations/Preparations】
Technical: 99.8%
COMMERCIAL: 89%; HIGH PURITY: 99.5%
【DOT Emergency Guidelines】
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Health: Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control may cause pollution.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Public Safety: CALL Emergency Response Telephone Number. As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 300 meters (1000 feet). Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Fire: CAUTION: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. Small fires: Dry chemical, CO2, water spray or alcohol-resistant foam. Large fires: Water spray, fog or alcohol-resistant foam. Use water spray or fog; do not use straight streams. Move containers from fire area if you can do it without risk. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean non-sparking tools to collect absorbed material. Large spills: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor; but may not prevent ignition in closed spaces.
/GUIDE 127: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. Wash skin with soap and water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adherencing to skin. Keep victim warm and quiet. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.
【Reactivities and Incompatibilities】
Incompatible with oxidizing agents.
Under controlled conditions, the explosive dimeric and trimeric acetone peroxide were produced. 2-Butanone and 3-pentanone gave shock and heat sensitive oily peroxides. Cyclopentanone reacts vigorously, giving a solid which soon produces a series of explosions if left in contact with the undiluted reaction liquor. Cyclohexanone gave oily, rather explosive peroxides.
Oxidation of 4-methylcyclohexanone by addition of nitric acid at about 75 deg C caused a detonation to occur. These conditions have been used previously to oxidize the corresponding alcohol, but although the ketone is apparently an intermediate in oxidation of the alcohol, the former requires a much higher temp to start and maintain the reaction.
Oxidizers, nitric acid.
【Other Preventative Measures】
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Use water spray to knock-down vapors.
Personnel protection: Avoid breathing vapors. Keep upwind. Do not handle broken packages without protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. Wear appropriate chemical protective gloves, boots, and goggles.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
The worker should immediately wash the skin when it becomes contaminated.
Work clothing that becomes wet or significantly contaminated should be removed and replaced.
【Protective Equipment and Clothing】
Where there is a danger of splashes or prolonged skin contact, eye and face protection and hand and arm protection should be worn. /Cycloparaffins/
Wear appropriate chemical protective gloves, boots and goggles.
Clothing which is contaminated with cyclohexanone should be removed immediately and placed in closed containers for storage until it can be discarded or until provision is made for the removal of cyclohexanone from the clothing. If the clothing is to be laundered or cleaned, the person performing the operation should be informed of cyclohexanone's hazardous properties.
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Recommendations for respirator selection. Max concn for use: 625 ppm. Respirator Class(es): Any supplied-air respirator operated in a continuous flow mode. Eye protection needed. Any powered, air-purifying respirator with organic vapor cartridge(s). Eye protection needed.
Recommendations for respirator selection. Max concn for use: 700 ppm. Respirator Class(es): Any chemical cartridge respirator with a full facepiece and organic vapor cartridge(s). Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister. Any powered, air-purifying respirator with a tight-fitting facepiece and organic vapor cartridge(s). Eye protection needed. Any self-contained breathing apparatus with a full facepiece. Any supplied-air respirator with a full facepiece.
Recommendations for respirator selection. Condition: Emergency or planned entry into unknown concn or IDLH conditions: Respirator Class(es): Any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive pressure mode. Any supplied-air respirator that has a full facepiece and is operated in pressure-demand or other positive pressure mode in combination with an auxiliary self-contained breathing apparatus operated in pressure-demand or other positive pressure mode.
Recommendations for respirator selection. Condition: Escape from suddenly occurring respiratory hazards: Respirator Class(es): Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister. Any appropriate escape-type, self-contained breathing apparatus.
【Specification】

It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Give artificial respiration while not breathing. When breathing is difficult, give oxygen. And as soon as to get medical aid. Then you have the ingesting of the product: Wash mouth out with water, and get medical aid immediately.
In addition,Cyclohexanone (CAS NO.108-94-1) could be stable under normal temperatures and pressures. It is not compatible with ignition sources, reducing agents, plastics, and you must not take it with incompatible materials,ignition sources. And also prevent it to broken down into hazardous decomposition products: carbon monoxide, carbon dioxide.

【Octanol/Water Partition Coefficient】
Log Kow= 0.81
【Report】
Reported in EPA TSCA Inventory.
【Disposal Methods】

Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number U057, F003, must conform with USEPA regulations in storage,transportation, treatment and disposal of waste.
Cyclohexanone is a waste chemical stream constituent which may be subjected to ultimate disposal by controlled incineration.
A good candidate for fluidized bed incineration at a temperature range of 450 to 980 deg C and residence times of seconds for liquids and gases, and longer for solids. A good candidate for rotary kiln incineration at a temperature range of 820 to 1,600 deg C and residence times of seconds for liquids and gases, and hours for solids. A good candidate for liquid injection incineration at a temperature range of 650 to 1,600 deg C and a residence time of 0.1 to 2 seconds.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing
CATALYTIC OXIDATION OF CYCLOHEXANE
Obtained from cyclohexanol by catalytic dehydrogenation or by oxidn (which yields cyclohexanone & adipic acid). British Patent 310,055 (SCHERING-KAHLBAUM 1928); US Patents 2,223,493-4 (DU PONT 1940); 2,285,914 (DU PONT 1942).
Catalytic hydrogention of phenol or by the catalytic air-oxidation of cyclohexane; may be prepared by either the catayltic dehydrogenation or oxidative dehydrogenation of cychexanol. The process is carried out in either a liquid phase catalyzed by palladium or carbon, or in the vapor phase catalyzed by palladium or alumina.

U.S. Exports
(1972) NEGLIGIBLE
(1975) NEGLIGIBLE

U.S. Imports
(1972) NEGLIGIBLE
(1983) 1.91X10+9 g

U.S. Production
(1972) 3.56X10+11 G
(1975) 2.51X10+11 G
(1984) 3.61X10+11 g
(1992) 6.65x10+5 t (estimated)
(1992) 4.78X10+8 kg

Consumption Patterns
95% For caprolactam and adipic acid; 5% For solvent applications (1973)
97% For nylon 6 or nylon 66 MFR (1979)
【Sampling Procedures】
Matrix: air. Procedure: adsorption on charcoal, desorption with carbon disulfide, GC. Range: 98-392 mg/cu m. Sensitivity: 0.062.

Biomedical Effects and Toxicity

【Pharmacological Action】
Inhalation of vapors from hot material can cause narcosis. The liquid may cause dermatitis.
【Biomedical Effects and Toxicity】
Absorption of cyclohexanone through skin produces same effects as by other routes but dosage required is larger.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Cyclohexanone is estimated to be highly mobile in soil(1,3,SRC). In view of its moderate vapor pressure and low adsorption to soil, it would be expected to volatilize from surface soil. Although data are lacking, it may also undergo direct photolysis on the soil surface. Cyclohexanone is readily biodegradable according to aerobic screening tests and therefore would be expected to biodegrade in soil(SRC).
AQUATIC FATE: If released in water, cyclohexanone would be slowly lost by volatilization. Its estimated half-lives in a model river and model lake are 4.1 and 33 days, respectively. Cyclohexanone is readily biodegradable according to aerobic screening tests and in a die-away test performed using microorganisms from river water and therefore, may be expected to biodegrade in natural waters. Adsorption to sediment and bioconcentration in aquatic organisms should be minimal based upon its high water solubility and low octanol/water partition coefficient.
ATMOSPHERIC FATE: In the atmosphere, cyclohexanone will degrade by reacting with photochemically-produced hydroxyl radicals. Its estimated half-life resulting from this reaction is 1.3 days.

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