Benzene, 1, 2, 4-trimethyl-

Compound Structure:

Synonyms:

1,2,4-TRIMETHYLBENZENE;Pseudocumene;95-63-6;Pseudocumol;Psi-cumene;as-Trimethylbenzene;1,3,4-Trimethylbenzene;Benzene, 1,2,4-trimethyl-;Uns-trimethylbenzene;1,2,5-Trimethylbenzene;Asymmetrical trimethylbenzene

Compound ID:

NMPC-633

PubChem ID:

7247

Molecular Formula:

C9H12

Canonical SMILES:

CC1=CC(=C(C=C1)C)C

InChIKey:

GWHJZXXIDMPWGX-UHFFFAOYSA-N

About the compound:

1,2,4-Trimethylbenzene, commonly known as pseudocumene, is a chemical compound that manifests as a colorless liquid. It has a flash point close to 130 °F and is characterized by a density lower than water, while also being insoluble in water. The vapors of 1,2,4-trimethylbenzene can cause irritation to the eyes, throat, and nose. This compound finds its application in the manufacturing of dyes and pharmaceuticals. Structurally, 1,2,4-trimethylbenzene belongs to the trimethylbenzene family, featuring methyl groups at the 1st, 2nd, and 4th positions of the benzene ring. It is identified as a neurotoxin. This compound is not just a synthetic product; it also occurs naturally in various plants such as Carica papaya (papaya), Camellia sinensis (tea plant), and Artemisia herba-alba. In the realm of organic chemistry, 1,2,4-trimethylbenzene is an aromatic hydrocarbon with the molecular formula C6H3(CH3)3. It is a flammable liquid with a potent odor and is almost insoluble in water, yet dissolves in organic solvents. It's a natural component of coal tar and petroleum, constituting about 3% of these substances. 1,2,4-Trimethylbenzene is one of the three isomeric forms of trimethylbenzene, each varying in the position of the methyl groups on the benzene ring.

GHS Hazard Statements

• H226: Flammable liquid and vapor [Warning Flammable liquids]

• H315: Causes skin irritation [Warning Skin corrosion/irritation]

• H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H332: Harmful if inhaled [Warning Acute toxicity, inhalation]

• H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

• H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	120.19 g/mol
XLogP3-AA	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	120.093900383 g/mol
Monoisotopic Mass	120.093900383 g/mol
Topological Polar Surface Area	0Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	86
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	1,2,4-trimethylbenzene appears as a liquid. Flash point near 130 °F. Less dense than water and insoluble in water. Vapors irritate eyes, throat, and nose. Used in dyes and pharmaceuticals.
Boiling Point	334.4 °F at 760 mmHg (USCG, 1999)
Melting Point	-47.2 °F (USCG, 1999)
Density	0.889 (USCG, 1999)
Solubility	Miscible with ethanol, benzene, ethyl ether, acetone, carbon tetrachloride, petroleum ether

Source: PubChem

Source Species:

Annona senegalensis
Dioclea reflexa

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