538-93-2

538-93-2 - Names and Identifiers

Name	Isobutylbenzene
Synonyms	2-Benzylpropane Isobutylbenzene isobutyl benzene 1-Phenylisobutane Benzene, isobutyl- 2-Methylpropylbenzene ISOBUTYL BENZENE pure (2-methylpropyl)-benzene 1-Phenyl-2-methylpropane (2-methylpropyl)-Benzene 2-Methyl-1-phenylpropane
CAS	538-93-2
EINECS	208-706-2
InChI	InChI=1/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey	KXUHSQYYJYAXGZ-UHFFFAOYSA-N

538-93-2 - Physico-chemical Properties

Molecular Formula	C10H14
Molar Mass	134.22
Density	0.853 g/mL at 25 °C (lit.)
Melting Point	-51 °C (lit.)
Boling Point	170 °C/736 mmHg (lit.)
Flash Point	131°F
Water Solubility	0.01g/l
Solubility	Insoluble in water, soluble in ethanol, ether, benzene and acetone.
Vapor Presure	4.2 mm Hg ( 37.7 °C)
Appearance	neat
Color	Colorless to Almost colorless
Merck	14,5134
BRN	1852218
pKa	>14 (Schwarzenbach et al., 1993)
Storage Condition	Flammables area
Explosive Limit	0.8-6%(V)
Refractive Index	n20/D 1.486(lit.)
Physical and Chemical Properties	Character: colorless liquid. boiling point 173 ℃ relative density 0.8532 refractive index 1.4866 flash point 52.2 ℃ solubility insoluble in water, soluble in ethanol, ether, benzene and acetone.
Use	For the production of analgesic, antipyretic and anti-inflammatory drug ibuprofen

538-93-2 - Risk and Safety

Risk Codes	R10 - Flammable R36/37/38 - Irritating to eyes, respiratory system and skin. R50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Description	S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S60 - This material and its container must be disposed of as hazardous waste.
UN IDs	UN 3295 3/PG 3
WGK Germany	3
RTECS	DA3550000
HS Code	29029000
Hazard Class	3
Packing Group	III

538-93-2 - Upstream Downstream Industry

Raw Materials	Propylene Toluene Potassium Sodium carbonate
Downstream Products	Ibuprofen

538-93-2 - Nature

Open Data Verified Data

colorless liquid. Melting Point -52 °c. Boiling point 173 °c. The relative density was 0.8532. Refractive index 4866. Flash point (closed cup) 52.2 °c. Spontaneous ignition point 420. With the role of chromium trioxide to generate benzoic acid, insoluble in water, soluble in ethanol, ether, benzene and acetone.

Last Update：2024-01-02 23:10:35

538-93-2 - Preparation Method

Open Data Verified Data

It is obtained by side-chain alkylation of toluene and propylene in the presence of an alkali metal catalyst. In the above reaction, potassium metal was used as a catalyst, and the amount of potassium per mole of toluene was 0.02g(K/Na2 C03 -4:1). The reaction temperature was 190 to 205 °c. Pressure 2. 94MPa. The reaction time was 1.5-2.Oh, and the ratio of propylene to toluene was 1:1. This method has the advantages of good orientation, high yield, single product, simple treatment process, the pure product is obtained by distillation, the conversion of toluene is 54. 53%, the selectivity of isobutylbenzene is 89. 6%, and the yield of isobutylbenzene is 48. 88%.

Last Update：2022-01-01 10:39:31

538-93-2 - Use

Open Data Verified Data

for the production of pharmaceutical ibuprofen, coatings, plasticizers, surfactants, can also be used as solvents.

Last Update：2022-01-01 10:39:30

538-93-2 - Safety

Open Data Verified Data

This product is slightly toxic, rat oral LD505000mg/kg. This product is flammable, should be stored in a cool, ventilated warehouse, away from the fire, heat source, and oxidant storage, keep the package intact, to prevent damage. Galvanized iron drum packaging, PTFE liner, net weight 15 0kg.

Last Update：2022-01-01 10:39:31

538-93-2 - Reference Information

Henry's Law Constant	(x 10-2 atm?m3/mol):1.09 at 25 °C (Hine and Mookerjee, 1975)
LogP	4.8 at 23℃ and pH6
NIST chemical information	Information provided by: webbook.nist.gov (external link)
EPA chemical information	Information provided by: ofmpub.epa.gov (external link)
Use	Used to produce new analgesic, antipyretic and anti-inflammatory drug ibuprofen Used in organic synthesis. It is the raw material for the production of the analgesic and antipyretic ibuprofen intermediate (isobutyl acetophenone). Also used in the production of coatings, plasticizers, surfactants. It can also be used as a solvent.
Production method	Using toluene and propylene as raw materials, it is obtained by side chain alkylation in the presence of an alkali metal catalyst. Using potassium metal as catalyst, the amount of potassium per mole of toluene is 0.02g mol (K/Na2CO3 = 4:1). The reaction temperature is 190-205 ℃, the pressure is 2.94MPa, the reaction time is 1.5-2.0h, and the ratio of propylene to toluene is 1:1. This method has good orientation, high yield, single product, simple treatment process, pure product after rectification, 54.53% toluene conversion rate, 89.6% isobutylbenzene selectivity, and 48.88% isobutylbenzene yield.
category	flammable liquid
toxicity classification	low toxicity
acute toxicity	oral-rat LDL0: 5000 mg/kg
Explosive hazard characteristics	Its vapor mixed with air can explode
flammability hazard characteristics	flammable; spicy and irritating smoke emitted from the fire site
storage and transportation characteristics	warehouse ventilation and low temperature drying; separate from oxidant storage and transportation
fire extinguishing agent	dry powder, carbon dioxide, sand, foam
spontaneous combustion temperature	802 °F

Last Update：2024-04-10 22:29:15

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Product List: View Catalog

View History

538-93-2
2,3-dichloro-N-cycloheptyl-4-methoxybenzenesulfonamide
301186-15-2
Homoatropine
1H-Pyrrolo[3,4-c]pyridin-7-amine,2,3-dihydro-(9CI)
874776-29-1
Kaur-16-en-18-oic acid, 15-(acetyloxy)-11-hydroxy-, (4α,11β,15β)-
1,1,3,3-Tetramethyl-1,3-bis[[2-(2-octadecenylcarbonyloxy)ethyl]thio]distannathiane
methyl 5-(methylthio)-4-phenyl-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate
2-methylacrylic acid 2-methylallyl ester

Raw Materials for 538-93-2

Propylene
Toluene
Potassium
Sodium carbonate

Downstream Products for 538-93-2

Ibuprofen

538-93-2

Isobutylbenzene

CAS: 538-93-2

Molecular Formula: C10H14

538-93-2 - Names and Identifiers

538-93-2 - Physico-chemical Properties

538-93-2 - Risk and Safety

538-93-2 - Upstream Downstream Industry

538-93-2 - Nature

Open Data Verified Data

538-93-2 - Preparation Method

Open Data Verified Data

538-93-2 - Use

Open Data Verified Data

538-93-2 - Safety

Open Data Verified Data

538-93-2 - Reference Information

Supplier List

538-93-2 Request for Quotation

Isobutylbenzene

CAS: 538-93-2

Molecular Formula: C10H14

538-93-2 - Names and Identifiers

538-93-2 - Physico-chemical Properties

538-93-2 - Risk and Safety

538-93-2 - Upstream Downstream Industry

538-93-2 - Nature

Open Data Verified Data

538-93-2 - Preparation Method

Open Data Verified Data

538-93-2 - Use

Open Data Verified Data

538-93-2 - Safety

Open Data Verified Data

538-93-2 - Reference Information

Supplier List

538-93-2