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T73601

Sigma-Aldrich

1,2,4-Trimethylbenzene

98%

Synonym(s):

Pseudocumene

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About This Item

Linear Formula:
C6H3(CH3)3
CAS Number:
95-63-6
Molecular Weight:
120.19
Beilstein:
1903005
EC Number:
202-436-9
MDL number:
MFCD00008527
UNSPSC Code:
12352100
eCl@ss:
39011403
PubChem Substance ID:
24900445
NACRES:
NA.22

vapor density

4.1 (vs air)

vapor pressure

4.5 mmHg ( 37.7 °C)

Assay

98%

autoignition temp.

959 °F

expl. lim.

6.4 %

refractive index

n20/D 1.504 (lit.)

bp

168 °C (lit.)

mp

−44 °C (lit.)

density

0.876 g/mL at 20 °C (lit.)

SMILES string

Cc1ccc(C)c(C)c1

InChI

1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3

InChI key

GWHJZXXIDMPWGX-UHFFFAOYSA-N

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General description

1,2,4-Trimethylbenzene, also known as Pseudocumene is an alkylated aromatics that is commonly used in the synthesis of polycyclic aromatic hydrocarbons.

Application

1,2,4-Trimethylbenzene can be used as a reactant to synthesize:
  • 2,3,5-Trimethylbenzoquinone via oxidation reaction with phthaloyl peroxide under solvent-free conditions.      
  • 1,2,4,5-Tetramethylbenzene (durene) by methylation using syngas in the presence of Cu and Zn-based bifunctional catalysts.
  •  1,2,4-Oxadiazole derivatives via tandem reaction with nitroalkenes and nitriles in the presence of superacid CF3SO3H (TfOH).

Signal Word

Danger

Hazard Classifications

Acute Tox. 4 Inhalation - Aquatic Chronic 2 - Asp. Tox. 1 - Eye Irrit. 2 - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

3 - Flammable liquids

WGK

WGK 2

Flash Point(F)

118.4 °F - closed cup

Flash Point(C)

48.0 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Synthesis of durene by methylation of 1, 2, 4-trimethylbenzene with syngas over bifunctional CuZnZrO x-HZSM-5 catalysts
Wen D, et al.
Catalysis Science & Technology (2022)
Polycyclic aromatic hydrocarbon formation in a flame of the alkylated aromatic trimethylbenzene compared to those of the alkane dodecane
Tirthankar M, et al.
Combustion and Flame, 223, 495-510 (2021)
Andrei A Golushko et al.
The Journal of organic chemistry, 84(11), 7495-7500 (2019-05-24)
The tandem reaction of nitroalkenes with arenes and nitriles in the superacid CF3SO3H (TfOH) results in the formation of 1,2,4-oxadiazole derivatives in yields up to 96%. This reaction proceeds via the consequent interaction of arenes and nitriles, as nucleophiles, with
An efficient synthesis of 2, 3, 5-trimethylbenzoquinone by metal-free oxidation of 1, 2, 4-trimethylbenzene
Yerramreddy TR, et al.
J. Chem. Res. (M), 43(11-12), 565-568 (2019)
Birger Bohn et al.
Physical chemistry chemical physics : PCCP, 14(40), 13933-13948 (2012-09-13)
The reversible gas-phase addition of OH radicals to the trimethylbenzenes was investigated in pulsed experiments utilizing VUV flash-photolysis resonance-fluorescence of H(2)O in the temperature range of 275-340 K. Triexponential OH decays were observed in the presence of the trimethylbenzenes, indicating
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