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Tert-butyl methyl ether(CAS No. 1634-04-4)

Tert-butyl methyl ether C5H12O (cas 1634-04-4) Molecular Structure

1634-04-4 Structure

Identification and Related Records

【Name】
Tert-butyl methyl ether
【Iupac name】
2-methoxy-2-methylpropane
【CAS Registry number】
1634-04-4
【Synonyms】
2-methoxy-2-methylpropane
methyl t-butyl ether
Methyl Tertiary Butyl Ether
Methyl Tertiary Butyl Ether (MTBE)
MTBE
Methyl tert-Butyl Ether
【EINECS(EC#)】
216-653-1
【Molecular Formula】
C5H12O (Products with the same molecular formula)
【Molecular Weight】
88.15
【Inchi】
InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3
【InChIKey】
BZLVMXJERCGZMT-UHFFFAOYSA-N
【Canonical SMILES】
CC(C)(C)OC
【MOL File】
1634-04-4.mol

Chemical and Physical Properties

【Appearance】
clear liquid
【Density】
0.7404
【Melting Point】
-110℃
【Boiling Point】
54-56℃
【Vapour】
251mmHg at 25°C
【Refractive Index】
1.3675-1.3695
【Flash Point】
-28℃
【Water】
51 g/L (20℃)
【Solubilities】
slightly soluble (4.5 - 5.5 g/l at 25 C)
【Color/Form】
Colorless liquid
Colorless liquid
【Stability】
Stable, but may form explosive peroxides in contact with air. Extremely flammable - note low flash point. Incompatible with strong oxidizing agents.
【Storage temp】
?20°C
【Spectral properties】
INDEX OF REFRACTION: 1.3690 @ 20 DEG C/D
IR: 7465 (Documentation of Molecular Spectroscopy Collection)
NMR: 19010 (Sadtler Research Laboratories Spectral Collection)
MASS: 170 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:88.14818 [g/mol]
Molecular Formula:C5H12O
XLogP3:0.9
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Exact Mass:88.088815
MonoIsotopic Mass:88.088815
Topological Polar Surface Area:9.2
Heavy Atom Count:6
Formal Charge:0
Complexity:33.7
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:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
F:Flammable
【Risk Statements】
R11;R38
【Safety Statements 】
S16;S24;S9
【HazardClass】
3
【Safety】

Hazard Codes?of tert-Butyl methyl ether (CAS NO.1634-04-4):?HarmfulXn,FlammableF,IrritantXiToxicT
Risk Statements: 36/37/38-40-11-39-23/24/25
R36/37/38: Irritating to eyes, respiratory system and skin.?
R40: Limited evidence of a carcinogenic effect.?
R11: Highly flammable.?
R39: Danger of very serious irreversible effects.?
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 9-16-24-45-36/37?
S9: Keep container in a well-ventilated place.?
S16: Keep away from sources of ignition.?
S24: Avoid contact with skin.?
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S36/37: Wear suitable protective clothing and gloves.
RIDADR: UN 2398 3/PG 2
WGK Germany: 3
RTECS: KN5250000
F: 3-10
HazardClass: 3
PackingGroup: II
Hazardous Substances Data: 1634-04-4(Hazardous Substances Data)
Poison by intravenous route. Slightly toxic by ingestion and inhalation. Flammable when exposed to heat or flame. When heated to decomposition it emits acrid smoke and irritating fumes. See also ETHERS.

【PackingGroup 】
II
【Transport】
UN 2398
【Fire Potential】
Hazard: Flammable; moderate fire risk.
【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.
【Octanol/Water Partition Coefficient】
log Kow = 0.94
【Report】

Community Right-To-Know List. Reported in EPA TSCA Inventory.

【Disposal Methods】
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.
This compound should be susceptible to removal from waste water by air stripping. /Bis(2-chloroethyl)ether/

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

LIQUID-PHASE SELECTIVE REACTION OF ISOBUTYLENE FROM A MIXED C4 STREAM WITH METHANOL IN THE PRESENCE OF AN ION EXCHANGE RESIN CATALYST, EG, SULFONATED STYRENE CROSSLINKED WITH DIVINYL BENZENE.
Catalytic reaction of methanol and isobutene (38-93 deg C at 100-200 psi). /There are/ several variations of the process.
From methanol and t-butyl alcohol; from methanol and isobutylene; from t-butyl alcohol and diazomethane.
The susceptibility of dialkyl peroxides to acids and bases depends upon the structure and the type and /acid/ strength of tne acid or base. ... In 50 wt % methanolic sulfuric acid, t-butyl methyl ether is prepared in high yield. ...
Raffinate I + methanol (ether formation; coproduced with raffinate II); t-butanol + methanol (Arco MTBE process); isobutylene + methanol (ether formation)
U.S. Production

(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1981) 3.45X10+11 GRAMS
(1990) 8.89 billion lb
(1991) 9.57 billion lb
(1992) 10.88 billion lb
(1993) 24.05 billion lb
6.747X10+9 kg
1994: 6.2 billion kg
Consumption Patterns

Gasoline octane component, 100%.
CHEMICAL PROFILE: Methyl tert-butyl ether. Demand: 1988: 65,500 barrels per day; 1989: 72,500 barrels per day; 1993 /projected/: 90,000 barrels per day (average daily consumption; foreign trade is negligible).
CHEMICAL PROFILE: MTBE. Demand: 1994, 176,000 barrels per day; 1995, 220,000 barrels per day; 1999 (projected), 350,000 barrels per day (average daily consumption).
【Sampling Procedures】
Air samples containing ethyl ether are taken with a glass tube, 7 cm x 4 mm ID, containing two sections of activated coconut shell charcoal (front= 100 mg, back= 50 mg) separated by a 2 mm urethane foam plug. A silylated glass wool plug precedes the front section and a 3 mm urethane foam plug follows the back section. A sampling pump is connected to this tube and accurately calibrated at a flow rate of 0.01 to 0.2 l/min for a total sample size of 0.25 to 3 liters. Elution is performed with 1 ml of ethyl acetate, and allowed to stand for 30 minutes. This technique has an overall precision of 0.053, over a studied range of 630 to 2500 mg/cu m using 3 liter samples. /Diethyl ether/
EPA Method 1624: Grab samples in municipal and industrial discharges are collected in glass containers fitted with a screw cap. Maintain samples at 0-4 deg C from the time of collection until extraction. If residual chlorine is present, add sodium thiosulfate. Extraction is performed by a purge and trap apparatus. /Diethyl ether/
Monitoring Method: Adsorption on charcoal, desorption with ethyl acetate, gas chromatography. This method was validated over the range of 606-2400 mg/cu m at an atmospheric temperature and pressure of 22 deg C and 766 mm Hg using a 3 liter sample. The precision is 0.053 for the total analytical and sampling method. /Diethyl ether/
NIOSH Method 1615. Analyte: Methyl tert-butyl ether. Matrix: Air. Sampler: Solid sorbent tubes (two charcoal tubes in series; front 400 mg; back 200 mg) Flow Rate: 0.1 to 0.2 l/min. Sample Size: 80 liters. Shipment: Routine. Sample Stability: At least five days at 25 deg C, three weeks at -7 deg C (92% recovery).

Biomedical Effects and Toxicity

【Pharmacological Action】
- Any substance in the air which could, if present in high enough concentration, harm humans, animals, vegetation or material. Substances include GASES; PARTICULATE MATTER; and volatile ORGANIC CHEMICALS.
- Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), a Koc value of 6(2,SRC), calculated from a soil/water partition coefficient of 0.0925(3), indicates that methyl t-butyl ether is expected to have very high mobility in soil(SRC). Volatilization of methyl t-butyl ether from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 5.87X10-4 atm-cu m/mole(4). The potential for volatilization of methyl t-butyl ether from dry soil surfaces may exist(SRC) based upon a vapor pressure of 250 mm Hg at 25 deg C(5). Under denitrifying and methanogenic conditions, methyl t-butyl ether was resistant to degradation in organic-rich soils over a 250-day study period; degradation of methyl t-butyl ether was observed in low organic matter soils with a pH around 5.5(6).
AQUATIC FATE: Based on a classification scheme(1), a Koc value of 6(2,SRC), calculated from a soil/water partition coefficient of 0.0925(3), indicates methyl t-butyl ether is expected to adsorb to suspended solids and sediment in water(SRC). Methyl t-butyl ether is expected to volatilize from water surfaces(2,SRC) based upon a Henry's Law constant of 5.87X10-4 atm-cu m/mole(4). Estimated volatilization half-lives for a model river and model lake are 4.1 hours and 4.1 days, respectively(2,SRC). According to a classification scheme(5), a BCF of 1.5 in Japanese carp(9), suggests that bioconcentration in aquatic organisms is low(SRC). Methyl t-butyl ether persists in groundwater under both aerobic and anaerobic conditions because it resists physical, chemical, and microbial degradation(6). t-Butyl alcohol was identified as a metabolite of methyl t-butyl ether in a study using an enrichment culture capable of degrading methyl t-butyl ether(7). No biodegradation of methyl t-butyl ether was observed during 232 days incubation in unlimited oxygen microcosm studies using aquifer soil and water(8).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), methyl t-butyl ether, which has a vapor pressure of 250 mm Hg at 25 deg C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase methyl t-butyl ether is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals and nitrate radicals(SRC); half-lives for these reactions in air are estimated to be 5.5 and 50 days, respectively(3,4,SRC). tert-Butyl formate has been identified as the major atmospheric degradation product of methyl t-butyl ether; other degradates include methyl acetate, acetone, tert-butyl alcohol, and formaldehyde(5). Direct photolysis is not expected to be an important removal process since aliphatic ethers do not absorb light in the environmental spectrum(6).

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