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95-63-6

Basic Information
CAS No.: 95-63-6
Name: 1,2,4-Trimethylbenzene
Article Data: 174
Molecular Structure:
Molecular Structure of 95-63-6 (1,2,4-Trimethylbenzene)
Formula: C9H12
Molecular Weight: 120.194
Synonyms: 1,2,5-Trimethylbenzene;1,3,4-Trimethylbenzene;Methyl-p-xylene;NSC 65600;Pseudocumene;Pseudocumol;pseudo-Cumene;y-Cumene;
EINECS: 202-436-9
Density: 0.869 g/cm3
Melting Point: -44 °C
Boiling Point: 170.8 °C at 760 mmHg
Flash Point: 48.9 °C
Solubility: Soluble in alcohol, benzene and ether. Slightly soluble in water
Appearance: clear liquid
Hazard Symbols: HarmfulXn, DangerousN, FlammableF, ToxicT, IrritantXi
Risk Codes: 10-20-36/37/38-51/53-39/23/24/25-23/24/25-11
Safety: 26-61-45-36/37-16-7
Transport Information: UN 3295 3/PG 3
PSA: 0.00000
LogP: 2.61180
Synthetic route
5973-71-7

3,4-dimethylbenzaldehyde

A

95-47-6

o-xylene

B

95-63-6

1,2,4-Trimethylbenzene

Conditions
ConditionsYield
With palladium/alumina; hydrogen In hexane at 325℃; Flow reactor; Green chemistry;A 96.2%
B 3.8%
With hydrogen In hexane at 325℃; Flow reactor; Green chemistry;A 15.9%
B 84.2%
513-81-5

2,3-dimethyl-buta-1,3-diene

123-73-9

crotonaldehyde

95-63-6

1,2,4-Trimethylbenzene

Conditions
ConditionsYield
Stage #1: 2,3-dimethyl-buta-1,3-diene; crotonaldehyde at 150℃; for 3h; Diels-Alder Cycloaddition;
Stage #2: With 5%-palladium/activated carbon In ethyl acetate at 260℃;
95%
312609-91-9

2,3,5-Trimethyl-(4-methylphenylsulfonyloxy)benzene

95-63-6

1,2,4-Trimethylbenzene

Conditions
ConditionsYield
With sodium tetrahydroborate; bis(triphenylphosphine)nickel(II) chloride; tricyclohexylphosphine In tetrahydrofuran at 60℃; for 14h;93%
74-99-7

prop-1-yne

95-63-6

1,2,4-Trimethylbenzene

Conditions
ConditionsYield
With (η4-1,5-hexadiene)(1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene)nickel In BENZENE-d6 at 20℃;91%

A

106-42-3

para-xylene

B

95-63-6

1,2,4-Trimethylbenzene

Conditions
ConditionsYield
With palladium/alumina; hydrogen In hexane at 325℃; Flow reactor; Green chemistry;A 84.8%
B 6.5%
With hydrogen In hexane at 325℃; Flow reactor; Green chemistry;A 19.5%
B 73.2%
18022-66-7

3,4-dimethylcyclohex-3-ene-1-carboxaldehyde

A

95-47-6

o-xylene

B

95-63-6

1,2,4-Trimethylbenzene

Conditions
ConditionsYield
With hydrogen In hexane at 325℃; Flow reactor; Green chemistry;A 17.5%
B 80.9%
With palladium/alumina; hydrogen In hexane at 325℃; Flow reactor; Green chemistry;A 73%
B 27%
824-55-5

2,4-dimethyl-benzyl chloride

95-63-6

1,2,4-Trimethylbenzene

Conditions
ConditionsYield
With sodium tetrahydroborate; (-) In ethanol at 20℃; for 2h;63%
With phosphorus; hydrogen iodide
With diethyl ether; magnesium Zersetzen der Reaktionsprodukte mit Wasser;

CpZr{(Me)CCHC(Me)CH}(dmpe)Cl

74-99-7

prop-1-yne

A

95-63-6

1,2,4-Trimethylbenzene

B

108-67-8

1,3,5-trimethyl-benzene

Conditions
ConditionsYield
In benzene-d6 1 turnover/day, catalytic react., 25°C; products detd. by NMR and GC;A 45%
B 55%
95-47-6

o-xylene

A

611-14-3

2-Ethyltoluene

B

95-63-6

1,2,4-Trimethylbenzene

C

526-73-8

1,2,3-trimethylbenzene

D

89-95-2

2-methyl-benzyl alcohol

E

952-80-7

1,2-bis(2-methylphenyl)ethane

Conditions
ConditionsYield
With peracetic acid at 20 - 22℃; Product distribution; Irradiation; λ>2900 Angstroem;A 9.3%
B n/a
C n/a
D 36.9%
E n/a
106-42-3

para-xylene

A

589-18-4

4-Methylbenzyl alcohol

B

95-63-6

1,2,4-Trimethylbenzene

C

622-96-8

4-methylethylbenzene

D

538-39-6

1,2-di-p-tolylethane

Conditions
ConditionsYield
With peracetic acid at 20 - 22℃; Product distribution; Irradiation; λ>2900 Angstroem;A 32.3%
B 5.9%
C 10.2%
D n/a
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Chemistry

Product Name:1,2,4-Trimethylbenzene
Synonyms:1,3,4-TRIMETHYLBENZENE;1,2,4-TRIMETHYLBENZENE;PSI-CUMENE;PSEUDOCUMENE;PSEUDOCUMOL;PSC;TRIMETHYLBENZENE;1,2,4-trimethyl-benzen
Molecular formula:C9H12
Molecular Weight:120.19
EINECS: 202-436-9
Merck:14,7915
Melting point:-44 °C
Boiling point:168 °C(lit.)
refractive index:n20/D 1.504(lit.)
Fp:120 °F

1,2,4-TRIMETHYL BENZENE is stored at 2-8°C .Its density is 0.88,vapor density is  4.1 (vs air),and vapor pressure is 4.5 mm Hg ( 37.7 °C).

Toxicity Data With Reference

1.   

orl-rat LD50:5 g/kg

   85JCAE    Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,34.
2.   

ihl-rat LC50:18 g/m3/4H

   GISAAA    Gigiena i Sanitariya. 44 (5)(1979),15.
3.   

ipr-rat LDLo:1752 mg/kg

   MEIEDD    Merck Index. 10 (1983),1141.
4.   

ipr-gpg LDLo:1788 mg/kg

   AMIHBC    AMA Archives of Industrial Hygiene and Occupational Medicine. 9 (1954),227.

Consensus Reports

Reported in EPA TSCA Inventory. Community Right-To-Know List.

Safety Profile

Moderately toxic by intraperitoneal route. Mildly toxic by inhalation. Can cause central nervous system depression, anemia, bronchitis. Flammable liquid when exposed to heat, sparks, or flame. To fight fire, use foam, alcohol foam, mist. Emitted from modern building materials ( CENEAR    Chemical and Engineering News. 69 (1991),22. ). When heated to decomposition it emits acrid smoke and irritating fumes.

1,2,4-TRIMETHYL BENZENE's Risk Statements:10-20-36/37/38-51/53-39/23/24/25-23/24/25-11
10:Flammable
11:  Highly Flammable   
20:Harmful by inhalation
36/37/38:Irritating to eyes, respiratory system and skin 
51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment 
39/23/24/25:Toxic: danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed 
23/24/25:Toxic by inhalation, in contact with skin and if swallowed
 
1,2,4-TRIMETHYL BENZENE's Safety Statements:26-61-45-36/37-16-7
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
61:Avoid release to the environment. Refer to special instructions safety data sheet 
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) 
36/37:Wear suitable protective clothing and gloves 
16:Keep away from sources of ignition - No smoking 
7:Keep container tightly closed 

Hazard Codes:Xn,N,F,Xi,T
RIDADR:UN 3295 3/PG 3
WGK Germany:2
RTECS:DC3325000
Hazard Note:Irritant/Flammable
HazardClass:3
PackingGroup:III

Standards and Recommendations

OSHA PEL: TWA 25 ppm
ACGIH TLV: TWA 25 ppm
DFG MAK: 20 ppm