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p-tert-butyl toluene(CAS No. 98-51-1)

p-tert-butyl toluene C11H16 (cas 98-51-1) Molecular Structure

98-51-1 Structure

Identification and Related Records

【Name】
p-tert-butyl toluene
【CAS Registry number】
98-51-1
【Synonyms】
1-(1,1-dimethylethyl)-4-methyl-benzene
1-methyl-4-tert-butylbenzene
1-tert-Butyl-4-methylbenzene
p-methyl-tert-butylbenzene
TBT
【EINECS(EC#)】
202-675-9
【Molecular Formula】
C11H16 (Products with the same molecular formula)
【Molecular Weight】
148.25
【Inchi】
InChI=1/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
【InChIKey】
QCWXDVFBZVHKLV-UHFFFAOYSA-N
【MOL File】
98-51-1.mol

Chemical and Physical Properties

【Appearance】
colourless liquid
【Density】
0.8612
【Melting Point】
-54℃
【Boiling Point】
189-192℃
【Refractive Index】
1.491-1.493
【Flash Point】
54℃
【Water】
0.06 g/100 mL (20℃)
【Solubilities】
0.06 g/100 mL (20 ºC)
【Color/Form】
CLEAR, COLORLESS LIQ
Colorless liquid.
【Stability】
Stable. Combustible. Incompatible with strong oxidizing agents.
【HS Code】
29029080
【Storage temp】
Flammables area
【Spectral properties】
SADTLER REF NUMBER: 8311 (IR, PRISM); 2215 (UV); 596 (NMR, VARIAN)
IR: 2:504A (Aldrich Library of Infrared Spectra, Aldrich Chemical Co, Milwaukee, WI)
NMR: 4:11A (Aldrich Library of Mass Spectra, Aldrich Chemical Co, Milwaukee, WI)
MASS: 440 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
INDEX OF REFRACTION: 1.4918 @ 20 DEG C
【Computed Properties】
Molecular Weight:148.24474 [g/mol]
Molecular Formula:C11H16
XLogP3:4.5
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:1
Exact Mass:148.125201
MonoIsotopic Mass:148.125201
Topological Polar Surface Area:0
Heavy Atom Count:11
Formal Charge:0
Complexity:111
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 Hydrophobe 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】
T:Toxic;
【Risk Statements】
R10;R22;R23;R36/37/38
【Safety Statements 】
S16;S26;S28;S36/37/39;S45
【HazardClass】
6.1
【PackingGroup 】
III
【Skin, Eye, and Respiratory Irritations】
Irritation of eyes and respiratory tract.
【Cleanup Methods】
Absorb on paper. Evaporate on a glass or an iron dish in hood. Burn the paper.
【Transport】
UN 2667/1992
【Fire Potential】
Flammable. Moderately dangerous fire risk.
【Formulations/Preparations】
Grade: Technical
【DOT Emergency Guidelines】
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Health: Highly toxic, may be fatal if inhaled, swallowed or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Butyltoluenes/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Butyltoluenes/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. /Butyltoluenes/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Butyltoluenes/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Evacuation: ... 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. /Butyltoluenes/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Fire: Small fires: Dry chemical, CO2 or water spray. Large fires: Water spray, fog or regular foam. Move containers from fire area if you can do it without risk. Dike fire control water for later disposal; do not scatter the material. Use water spray; do not use straight streams. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. 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. /Butyltoluenes/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Cover with plastic sheet to prevent spreading . Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. /Butyltoluenes/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. 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. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. 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. /Butyltoluenes/
【Reactivities and Incompatibilities】
Oxidizers.
【Other Preventative Measures】
The worker should immediately wash the skin when it becomes contaminated.
Work clothing that becomes wet or significantly contaminated should be removed or replaced.
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.
【Protective Equipment and Clothing】
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: 100 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.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

ALKYLATION OF TOLUENE WITH ISO-BUTYLENE
U.S. Production

(1977) PROBABLY GREATER THAN 2.04X10+7 GRAMS
(1978) 3.18X10+9 GRAMS (CONSUMPTION)
Consumption Patterns

CHEM INT FOR P-TERT-BUTYL BENZOIC ACID, 90%; OTHER USES, 10% (1978)
【Usage】
As a solvent for resins, as a primary intermediate in chemical industry.
【Sampling Procedures】
NIOSH Method 1501. Analyte: P-t-butyltoluene. Matrix: Air. Sampler: Solid sorbent tube (coconut shell charcoal, 100 mg/50 mg). Flow Rate: Less than or equal to 0.20 l/min. Sample Size: 44 liters. Shipment: no special precautions. Sample Stability: not determined.

Biomedical Effects and Toxicity

【Biomedical Effects and Toxicity】
TBT IS ABSORBED INTO BLOOD BY INHALATION OF VAPOR & BY ORAL ADMIN OF LIQ. ... PROBABLE THAT OWING TO ITS LOW VAPOR PRESSURE ONLY SMALL AMT IS EXHALED UNCHANGED, MAJOR PART BEING METABOLIZED IN LIVER & EXCRETED AS WATER SOL METABOLITES IN URINE, AS CONJUGATES OF ALCOHOLS OR CARBOXYLIC ACIDS WITH GLUCURONIC ACIDS OR GLYCINE.
In mice exposed to 1000 ppm TBT, a substantial amount of the chemical was detected in the blood (2.1 ug/ml) 15 min after the start of inhalation and reached a plateau level (4.8-5.3 ug/ml) 4 hr after continous exposure. It can also be absorbed into blood following oral administration and skin application.
The excretion rate of radioactivity in the urine of rats given an intragastric dose (100 mg/kg) of (methyl-(14)C) TBT followed a biphasic curve; the half-life of the first phase was about 19 hr and that of the second phase was about 82 hr. This suggests that accumulation of TBT within the animal body could be expected following repeated exposures to the chemical.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based upon estimated Koc values of 1700 and 1900, 4-t-butyltoluene will have low mobility in soil(1-2,SRC). A single biodegradation screening study suggests that 4-t-butyltoluene does not biodegrade easily(3). Evaporation from dry surfaces can be expected to occur(SRC).
AQUATIC FATE: Volatilization will be an important transport process for 4-t-butyltoluene in natural water. Volatilization half-lives (which exclude adsorption to sediment) of 3.6 and 43 hr can be estimated for a model river and model environmental pond, respectively(1-2,SRC); if adsorption is included in the pond simulation (Koc of 1900), the volatilization half-life increases to 13 days(2,SRC). A single biodegradation screening study suggests that 4-t-butyltoluene does not biodegrade easily(3). Aquatic hydrolysis is not an important fate process(SRC).
ATMOSPHERIC FATE: Based upon an extrapolated vapor pressure of 0.671 mm Hg at 25 deg C(1), 4-t-butyltoluene is expected to exist almost entirely in the vapor-phase in the ambient atmosphere(2,SRC). The dominant degradation process in the atmosphere is the vapor-phase reaction with photochemically produced hydroxyl radicals which has an estimated half-life of 2.2 days(3,SRC).

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