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Ethyl cyclopropanecarboxylate(CAS No. 540-88-5)

Ethyl cyclopropanecarboxylate C6H12O2 (cas 540-88-5) Molecular Structure

540-88-5 Structure

Identification and Related Records

【Name】
Ethyl cyclopropanecarboxylate
【Iupac name】
tert-butyl acetate
【CAS Registry number】
540-88-5
【Synonyms】
tert-Butyl acetate, (Acetic acid tert-butyl ester)
Butylacetate
Acetic acid tert-butyl ester
Tert-Butyl acetate
【EINECS(EC#)】
208-760-7
【Molecular Formula】
C6H12O2 (Products with the same molecular formula)
【Molecular Weight】
116.16
【Inchi】
InChI=1/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
【InChIKey】
WMOVHXAZOJBABW-UHFFFAOYSA-N
【Canonical SMILES】
CC(=O)OC(C)(C)C
【MOL File】
540-88-5.mol

Chemical and Physical Properties

【Appearance】
Colorless liquid with a mild odor
【Density】
0.862
【Melting Point】
-62 °C
【Boiling Point】
98℃
【Refractive Index】
1.385-1.387
【Flash Point】
15℃
【Water】
insoluble
【Solubilities】
Insoluble (soluble in ethanol, ether)
【Color/Form】
Colorless liquid.
【HS Code】
29153990
【Storage temp】
Flammables area
【Spectral properties】
Index of refraction: 1.3870 @ 20 deg C
IR: 18668 (Sadtler Research Laboratories Prism Collection)
UV: 7-94 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
MASS: 432 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:116.15828 [g/mol]
Molecular Formula:C6H12O2
XLogP3:1.8
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:116.08373
MonoIsotopic Mass:116.08373
Topological Polar Surface Area:26.3
Heavy Atom Count:8
Formal Charge:0
Complexity:89.2
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 Hydrophobe Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:5

Safety and Handling

【Hazard Codes】
F:Flammable
【Risk Statements】
R11;R66
【Safety Statements 】
S16;S23;S25;S29;S33
【HazardClass】
3
【Safety】

Hazard Codes:?FlammableF
Risk Statements: 11-66
R11:Highly flammable.?
R66:Repeated exposure may cause skin dryness or cracking.
Safety Statements: 16-23-25-29-33?
S16:Keep away from sources of ignition.?
S23:Do not breathe vapour.?
S25:Avoid contact with eyes.?
S29:Do not empty into drains.?
S33:Take precautionary measures against static discharges.
Poison by inhalation and ingestion. Flammable. To fight fire, use alcohol foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes.

【PackingGroup 】
III
【Skin, Eye, and Respiratory Irritations】
... Exposures to concn of 200-300 ppm cause slight irritation of the eyes and nose, and short exposure to a concn of 3300 ppm cause extreme irritation of the eyes and nose.
【Cleanup Methods】
1. Remove all ignition sources. 2. Ventilate area of spill or leak. 3. For small quantities, absorb on paper towels. Evaporate in a safe place (such as a fume hood). Allow sufficient time for evaporating vapors to completely clear the hood ductwork. Burn the paper in a suitable location away from combustible materials. Large quantities can be collected and atomized in a suitable combustion chamber.
/Absorbtion/ in vermiculite, dry sand, earth, or a similar material.
【Transport】
UN 1123
【Fire Fighting Procedures】
Fire Fighting: Use self-contained breathing apparatus with a full facepiece operated in pressure-demand or other positive pressure mode.
【Fire Potential】
IT IS HIGHLY FLAMMABLE & DANGEROUS FIRE RISK.
【Formulations/Preparations】
TEXACO LEAD APPRECIATOR
【DOT Emergency Guidelines】
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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 confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with "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. /Butyl acetates/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. /Butyl acetates/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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. /Butyl acetates/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. /Butyl acetates/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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. /Butyl acetates/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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. Do not use dry chemical extinguishers to control fires involving nitromethane or nitroethane. Large fires: Water spray, fog or alcohol-resistant foam. 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. /Butyl acetates/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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. /Butyl acetates/
/GUIDE 129: FLAMMABLE LIQUIDS (POLAR/WATER-MISCIBLE/NOXIOUS)/ 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. Keep victim warm and quiet. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. /Butyl acetates/
【Reactivities and Incompatibilities】
Contact with nitrates, strong oxidizers, strong alkalies, and strong acids may cause fires and explosions.
Nitrates; strong oxidizers, alkalis & acids.
【Other Preventative Measures】
Employees should wash promptly when skin is wet or contaminated. Remove clothing immediately if wet or contaminated to avoid flammability hazard.
... A complete respiratory protection program should be instituted which includes regular training, maintenance, inspection, cleaning, and evaluation. ... Clothing wet with liquid tert-butyl acetate should be placed in closed containers for storage until it can be discarded or until provision is made for the removal of tert-butyl acetate from the clothing. If the clothing is to be laundered or otherwise cleaned to remove the tert-butyl acetate, the person performing the operation should be informed of tert-butyl acetate's hazardous properties.
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 should be immediately removed due to its flammability hazard.
【Protective Equipment and Clothing】
Impervious clothing, gloves, and face shields and other protective clothing necessary to prevent repeated or prolonged skin contact with liquid tert-butyl acetate.
If the use of respirators is necessary, the only respirators permitted are those that have been approved by the Mine Safety and Health Administration (formerly Mining Enforcement and Safety Administration) or by the National Institute for Occupational Safety and Health. ... Employees should be provided with and required to use splash-proof safety goggles where liquid tert-butyl acetate may contact the eyes.
Respiratory selection: At 1000 ppm or less: A chemical cartridge respirator with a full facepiece and an organic vapor carridge; At 5000 ppm or less: A gas mask with a chin-style or a front- or back- mounted organic vapor canister, or any supplied-air respirator with a full facepiece, helmet, or hood, or any self-contained breathing apparatus with a full facepiece; At 8000 ppm or less: A type C supplied-air respirator with a full facepiece operated in pressure-demand or other positive pressure mode or with a full facepiece, helmet, or hood operated in continuous-flow mode; Greater than 8000 ppm or entry and escape from unknown concn: Self-contained breathing apparatus with a full facepiece operated in pressure-demand or other positive pressure mode, or a combination respirator which includes a type C supplied-air respirator with a full facepiece operated in pressure-demand or other positive pressure or continuous-flow mode and an auxiliary self-contained breathing apparatus operated in pressure-demand or other positive pressure mode. Fire Fighting: Self-contained breathing apparatus with a full facepiece operated in pressure-demand or other positive pressure mode. Escape: Any gas mask providing protection against organic vapors or any escape self-contained breathing apparatus.
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: 1500 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. 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 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 a 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.
Organic vapor canister or air-supplied mask; chemical goggles or face splash shield.
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
【Specification】

?tert-Butyl acetate , its cas register number is 540-88-5. It also can be called Acetic acid, 1,1-dimethylethyl ester ; and Acetic acid, tert-butyl ester . It should be kept in a?container in a cool, well-ventilated area.

【Octanol/Water Partition Coefficient】
log Kow = 1.76
【Report】

Reported in EPA TSCA Inventory.

【Disposal Methods】
/Proposed methods of disposal should be used on statutory requirements of the state where disposal is to occur. The usual methods would be expected to include:/ 1) Absorbing in vermiculite, dry sand, earth, or a similar material and disposing in a secured sanitary landfill. 2) Atomizing in a suitable combustion chamber.
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

Prepared from isobutylene reacting with acetic acid in the liquid phase with vanadium pentoxide impregnated silica as catalyst and with heat to increase the yield.
【Sampling Procedures】
Sampling and analysis may be performed by collection of tert-butyl acetate vapors using an adsorption tube with subsequent desorption with carbon disulfide and gas chromatographic analysis.
A glass tube containing two sections of activated coconut shell charcoal connected to a sampling pump adjusted to an air flow of 0.01 to 0.2 l/min is used for sampling /t-butyl acetate vapors/. Desorption is done with 1 ml of carbon disulfide.

Biomedical Effects and Toxicity

【Pharmacological Action】
INHALATION: Irritation of throat. EYES: Irritation.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 200(SRC), determined from a measured log Kow of 1.76(2) and a recommended regression-derived equation(3), indicates that tert-butyl acetate is expected to have moderate mobility in soil(SRC). Volatilization of tert-butyl acetate is expected from moist soil surfaces(SRC) given its estimated Henry's Law constant of 4.1X10-4 atm-cu m/mole(SRC) determined from a fragment constant estimation method(4). Volatilization from dry soil surfaces is expected(SRC) based on a vapor pressure of 47 mm Hg at 25 deg C(5). Although no biodegradation studies have been performed on tert-butyl acetate, studies on structurally similar compounds(6-8) have shown that, in general, the ester functional group of alkyl acetates are biodegradable(SRC).
AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 200(SRC), determined from a measured log Kow of 1.76(2) and a recommended regression-derived equation(3), indicates that tert-butyl acetate is not expected to adsorb to suspended solids and sediment in water(SRC). tert-Butyl acetate is expected to volatilize from water surfaces(3,SRC) based on an estimated Henry's Law constant of 4.1X10-4 atm-cu m/mole determined from a fragment constant estimation method(4). Estimated volatilization half-lives for a model river and model lake are 6 and 123, hours respectively(4,SRC). According to a classification scheme(5), an estimated BCF value of 10(3,SRC), from its measured log Kow(2), suggests that bioconcentration in aquatic organisms is low(SRC). Hydrolysis is expected to occur slowly based upon experimentally determined hydrolysis half-lives of 14.6 and 1.5 years at pH 8 and 9 respectively(6). Although no biodegradation studies have been performed on tert-butyl acetate, studies on structurally similar compounds(7-9) have shown that, in general, the ester functional group of alkyl acetates are biodegradable(SRC).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), tert-butyl acetate, which has a vapor pressure of 47 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase tert-butyl acetate is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 29 days(3,SRC).

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