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Safety Information

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

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PRTR

Class I Designated Chemical Substances

FSL

Group 4: Flammable liquids
Type 2 petroleums
Hazardous rank III
Water insoluble liquid

ISHL Indicated Name

Substances Subject to be Indicated Names

ISHL Notified Names

Substances Subject to be Notified Names

JAN Code

T73601-BULK:
T73601-500G:
T73601-2L:4548173952024
T73601-25ML:4548173952017
T73601-500ML:4548173952031
T73601-VAR:

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Certificates of Analysis (COA)

Lot/Batch Number
MKCV7979
MKCV5033
STBK9250
MKCS3775
MKCS3774

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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
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)
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)
Z Zheng et al.
Applied microbiology and biotechnology, 57(4), 572-578 (2002-01-05)
Laboratory batch experiments were performed with contaminated aquifer sediments and four soluble aromatic components of jet fuel to assess their biodegradation under anaerobic conditions. The biodegradation of four aromatic compounds, toluene, o-xylene, 1,2,4-trimethylbenzene (TMB), and naphthalene, separately or together, was
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