Benzene, isobutyl-
Isobutylbenzene
CAS: 538-93-2
Molecular Formula: C10H14
Benzene, isobutyl- - 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 |
Benzene, isobutyl- - 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 |
Benzene, isobutyl- - 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 |
Benzene, isobutyl- - Upstream Downstream Industry
| Raw Materials | Propylene Toluene Potassium Sodium carbonate |
| Downstream Products | Ibuprofen |
Benzene, isobutyl- - 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
Benzene, isobutyl- - 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
Benzene, isobutyl- - 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
Benzene, isobutyl- - 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
Benzene, isobutyl- - 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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Raw Materials for Benzene, isobutyl-
Downstream Products for Benzene, isobutyl-