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Name	Isobutylbenzene	EINECS	208-706-2
CAS No.	538-93-2	Density	0.862 g/cm³
PSA	0.00000	LogP	2.88510
Solubility	insoluble in water	Melting Point	-51 °C(lit.)
Formula	C₁₀H₁₄	Boiling Point	175.4 °C at 760 mmHg
Molecular Weight	134.221	Flash Point	49.9 °C
Transport Information	UN 3295	Appearance	Clear colourless liquid
Safety	26-36-61-60	Risk Codes	10-36/37/38-50/53
Molecular Structure		Hazard Symbols	Xi,N
Synonyms	Benzene,isobutyl- (8CI);(2-Methylpropyl)benzene;2-Methyl-1-phenylpropane;	Article Data	166

Isobutylbenzene Synthetic route

: 100-86-7
2-Methyl-1-phenyl-2-propanol

: 538-93-2
1-phenyl-2-methylpropane

Conditions

Conditions	Yield
With indium(III) chloride; diphenylsilyl chloride In 1,2-dichloro-ethane at 80℃; for 3h;	99%
With phosphorus; hydrogen iodide; iodine
With hydrogen; pyrographite at 300℃;
With platinum on activated charcoal; hydrogen at 300℃;
Multi-step reaction with 3 steps 1: 0 °C / Einleiten von HCl 2: magnesium; diethyl ether / Behandlung der erhaltenen Grignard-Verbindung mit Deutero-essigsaeure 3: platinum; ethanol / Hydrogenation View Scheme

: 65693-16-5
(2E)-2-methyl-3-phenylallyl acetate

: 538-93-2
1-phenyl-2-methylpropane

Conditions

Conditions	Yield
With sodium tetrahydroborate; nickel dichloride In methanol at 0℃; for 0.166667h;	95%

: 5674-02-2
2-methylpropylmagnesium chloride

: 108-90-7
chlorobenzene

: 538-93-2
1-phenyl-2-methylpropane

Conditions

Conditions	Yield
With iron(II) chloride tetrahydrate; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In tetrahydrofuran at 70℃; for 3h; Inert atmosphere;	92%

: 253185-03-4, 253185-04-5
tert-butylbenzene

: 30513-14-5
{Rh-bis(1,2-bis(diphenylphosphino)ethane))}ClO4

A: 29189-87-5
hydrido{1,2-bis-(diphenylphosphino)ethane}rhodium

B: 538-93-2
1-phenyl-2-methylpropane

Conditions

Conditions	Yield
In benzonitrile Electrolysis; GC-MS;	A 90% B 10%

: phenylmagnesium bromide

: 513-36-0
isobutyryl chloride

: 538-93-2
1-phenyl-2-methylpropane

Conditions

Conditions	Yield
With 1-methyl-pyrrolidin-2-one; palladium diacetate; tricyclohexylphosphine In tetrahydrofuran at 20℃; for 20h; Kumada coupling;	72%

: 151-05-3
1,1-dimethyl-2-phenylethyl acetate

: 538-93-2
1-phenyl-2-methylpropane

Conditions

Conditions	Yield
With di-tert-butyl peroxide; (4-diphenylsilylphenyl)diphenylsilane at 140℃; for 15h;	71%
With di-tert-butyl peroxide; (4-diphenylsilylphenyl)diphenylsilane at 140℃; for 15h; Product distribution; alcohol deoxygenation via acetate; reaction with Ph3SiH;	71%

: 53403-04-6
(+)-(1S,2S)-1-methyl-2-phenylcyclopropane

: 538-93-2
1-phenyl-2-methylpropane

Conditions

Conditions	Yield
With C9H24B11N2(1+)*C24BF20(1-); hydrogen In benzene at 80℃; for 24h; Autoclave;	70%

: 29817-09-2, 22664-13-7
1-methylene-2-phenylcyclopropane

A: 538-93-2
1-phenyl-2-methylpropane

B: 104-51-8
1-butylbenzene

C: 135-98-8, 36383-15-0
sec-Butylbenzene

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In 2,2,4-trimethylpentane Thermodynamic data; ΔHH;	A 31.47% B 64.69% C 3.84%

: methyl (E)-2-(2-methyl-1-phenylpropylidene)hydrazine-1-carboxylate

A: 538-93-2
1-phenyl-2-methylpropane

B: 19838-99-4
1,2-bis(2-methyl-1-phenylpropylidene)hydrazine

Conditions

Conditions	Yield
With potassium hydroxide In 2,2'-[1,2-ethanediylbis(oxy)]bisethanol at 140℃; for 4h; Wolff-Kishner Reduction;	A 53% B 30%

: methyl (2-methyl-1-phenylpropan-2-yl) oxalate

: 538-93-2
1-phenyl-2-methylpropane

Conditions

Conditions	Yield
With 2-(2'-pyridyl)benzimidazole; diphenylsilane; magnesium chloride; nickel dichloride; zinc In N,N-dimethyl acetamide at 40℃; Inert atmosphere; Schlenk technique;	52%

Isobutylbenzene Chemical Properties

Molecule structure of Isobutylbenzene (CAS NO.538-93-2):

IUPAC Name: 2-Methylpropylbenzene
Molecular Weight: 134.21816 g/mol
Molecular Formula: C₁₀H₁₄
Melting Point: -51 °C(lit.)
Boiling Point: 175.4 °C at 760 mmHg
Density: 0.853 g/mL at 25 °C(lit.)
Flash Point: 49.9 °C
Storage Temp.: flammables area
Water Solubility: insoluble
Index of Refraction: 1.49
Molar Refractivity: 45.02 cm³
Molar Volume: 155.6 cm³
Surface Tension: 28.8 dyne/cm
XLogP3: 3.9
Rotatable Bond Count: 2
Exact Mass: 134.10955
MonoIsotopic Mass: 134.10955
Canonical SMILES: CC(C)CC1=CC=CC=C1
InChI: InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey: KXUHSQYYJYAXGZ-UHFFFAOYSA-N
EINECS: 208-706-2

Isobutylbenzene Uses

Isobutylbenzene (CAS NO.538-93-2) is used in the produced the drug of ibuprofen that can be used in analgesia, antipyretic antiphlogistic.It is also used in organic synthesis.

Isobutylbenzene Toxicity Data With Reference

orl-rat LDLo:5000 mg/kg

28ZRAQ Toxicology and Biochemistry of Aromatic Hydrocarbons Gerarde, H.,New York, NY.: Elsevier,1960,56.

Isobutylbenzene Consensus Reports

Reported in EPA TSCA Inventory.

Isobutylbenzene Safety Profile

Hazard Codes: Irritant Xi, Dangerous N
Risk Statements: 10-36/37/38-50/53
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 Statements: 26-36-61-60
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.
RIDADR: UN 3295 3/PG 3
WGK Germany: 3
RTECS: DA3550000
HazardClass: 3
PackingGroup: III
Mildly toxic by ingestion. An irritant and possibly narcotic. Flammable liquid when exposed to heat, sparks, or flame. Can react with oxidizing materials. Moderate explosion hazard when exposed to heat or flame. To fight fire, use foam, CO₂, dry chemical. When heated to decomposition it emits acrid smoke and fumes.

Isobutylbenzene Specification

Isobutylbenzene (CAS NO.538-93-2) is also named as (2-Methylpropyl)benzene ; 1-Phenyl-2-methylpropane ; 2-Methyl-1-phenylpropane ; 2-Phenyl-2-methylpropane ; 4-05-00-01042 (Beilstein Handbook Reference) ; BRN 1852218 ; NSC 24848 ; Benzene, (2-methylpropyl)- ; Benzene, isobutyl- . Isobutylbenzene (CAS NO.538-93-2) is colorless liquid. It is insoluble in water, soluble in alcohol, ether, benzene and acetone. It is toxic. It is flammable. So the storage environment should be ventilate, low-temperature and dry. Keep Isobutylbenzene separate from oxidant.

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