CAS No.98-51-1,4-tert-Butyltoluene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	98-51-1
Name:	4-tert-Butyltoluene
Article Data:	125

Formula:	C₁₁H₁₆
Molecular Weight:	148.248
Synonyms:	Toluene,p-tert-butyl- (6CI,8CI);1-(1,1-Dimethylethyl)-4-methylbenzene;1-Methyl-4-(1,1-dimethylethyl)benzene;1-Methyl-4-tert-butylbenzene;1-tert-Butyl-4-methylbenzene;4-Methyl-tert-butylbenzene;4-tert-Butyl-1-methylbenzene;NSC 6589;p-Methyl-tert-butylbenzene;p-tert-Butyltoluene;
EINECS:	202-675-9
Density:	0.859 g/cm³
Melting Point:	-54 °C
Boiling Point:	193.5 °C at 760 mmHg
Flash Point:	54.4 °C
Solubility:	water: 0.06 g/100 mL (20 °C )
Appearance:	Clear colorless liquid with an aromatic gasoline-like odor
Hazard Symbols:	Xn,T,N
Risk Codes:	10-20/21/22-36/37/38-23-22-52/53
Safety:	16-26-36/37/39-45-28A-61
Transport Information:	UN 1993 3/PG 3
PSA:	0.00000
LogP:	3.29250

Raw Materials

3282-30-2

920-39-8

69386-35-2

7705-08-0

101-84-8

100-47-0

75-91-2

Downstream Products

Total:91 Page 1 of 3 1 2 3 Next>>

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

OSHA PEL: TWA 10 ppm; STEL 20 ppm
ACGIH TLV: TWA 1 ppm
DFG MAK: 10 ppm (60 mg/m³)

Analytical Methods

For occupational chemical analysis use NIOSH: Hydrocarbons, Aromatic, 1501.

Specification

The 4-tert-Butyltoluene is an organic compound with the formula C₁₁H₁₆. The IUPAC name of this chemical is 1-tert-butyl-4-methylbenzene. With the CAS registry number 98-51-1, it is also named as 1-Methyl-4-(2-methyl-2-propanyl)benzene. The product's categories are Arenes; Building Blocks; Organic Building Blocks. Besides, it is a clear colorless liquid with an aromatic gasoline-like odor, which should be stored in a cool, ventilated place. It is commonly used as a solvent for resins, as a primary intermediate in chemical industry, etc.

Physical properties about 4-tert-Butyltoluene are: (1)ACD/LogP: 4.37; (2)ACD/LogD (pH 5.5): 4.37; (3)ACD/LogD (pH 7.4): 4.37; (4)ACD/BCF (pH 5.5): 1226.54; (5)ACD/BCF (pH 7.4): 1226.54; (6)ACD/KOC (pH 5.5): 5655.58; (7)ACD/KOC (pH 7.4): 5655.58; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.485; (10)Molar Refractivity: 49.46 cm³; (11)Molar Volume: 172.3 cm³; (12)Polarizability: 19.6×10^-24cm³; (13)Surface Tension: 26.9 dyne/cm; (14)Density: 0.859 g/cm³; (15)Flash Point: 54.4 °C; (16)Enthalpy of Vaporization: 41.21 kJ/mol; (17)Boiling Point: 193.5 °C at 760 mmHg; (18)Vapour Pressure: 0.646 mmHg at 25°C.

Preparation: this chemical can be prepared by methylbenzene and 2-chloro-2-methyl-propane. This reaction will need reagent BF₃, tert-butyl alcohol.

Uses of 4-tert-Butyltoluene: it can be used to produce 2-bromo-4-tert-butyl-1-methyl-benzene at temperature of 55 °C. It will need reagent Br₂ and solvent acetic acid with reaction time of 5 days. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
It is flammable and harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin and toxic by inhalation. In addition, it is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.When you are using it, wear suitable gloves and eye/face protection and keep away from sources of ignition - No smoking. After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer). In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1C(C)(C)C)C
(2)InChI: InChI=1/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
(3)InChIKey: QCWXDVFBZVHKLV-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
(5)Std. InChIKey: QCWXDVFBZVHKLV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	TCLo	inhalation	10ppm/3M (10ppm)	GASTROINTESTINAL: NAUSEA OR VOMITING	AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 9, Pg. 227, 1954.
human	TCLo	inhalation	20ppm/5M (20ppm)	SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE SENSE ORGANS AND SPECIAL SENSES: CHANGE IN FUNCTION: TASTE GASTROINTESTINAL: NAUSEA OR VOMITING	"Toxicology and Biochemistry of Aromatic Hydrocarbons," Gerarde, H., New York, Elsevier, 1960Vol. -, Pg. 156, 1960.
mouse	LC50	inhalation	248ppm/4H (248ppm)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: EXCITEMENT	AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 9, Pg. 227, 1954.
mouse	LD50	oral	778mg/kg (778mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 9, Pg. 227, 1954.
rabbit	LD50	oral	1728mg/kg (1728mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: MUSCLE WEAKNESS	AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 9, Pg. 227, 1954.
rabbit	LD50	skin	16934mg/kg (16934mg/kg)	BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 9, Pg. 227, 1954.
rat	LC50	inhalation	165ppm/8H (165ppm)	SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS LUNGS, THORAX, OR RESPIRATION: DYSPNEA	AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 9, Pg. 227, 1954.
rat	LD50	oral	1555mg/kg (1555mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA	AMA Archives of Industrial Hygiene and Occupational

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