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1,2,4-Trimethylbenzene

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1,2,4-Trimethylbenzene Basic information

Product Name:
1,2,4-Trimethylbenzene
CAS:
95-63-6
MF:
C9H12
MW:
120.19
EINECS:
202-436-9
Mol File:
95-63-6.mol
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1,2,4-Trimethylbenzene Chemical Properties

Melting point:
-44 °C
Boiling point:
168 °C(lit.)
Density 
0.876 g/mL at 20 °C(lit.)
vapor density 
4.1 (vs air)
vapor pressure 
4.5 mm Hg ( 37.7 °C)
refractive index 
n20/D 1.504(lit.)
Flash point:
120 °F
storage temp. 
2-8°C
solubility 
0.057g/l
pka
>14 (Schwarzenbach et al., 1993)
form 
Liquid
color 
Clear colorless
explosive limit
0.8-7%(V)
Odor Threshold
0.12ppm
Water Solubility 
Soluble in alcohol, benzene and ether. Slightly soluble in water
Merck 
14,7915
BRN 
1903005
Henry's Law Constant
6.946, 11.202, and 15.702 at 27.0, 35.0, and 45.0 °C, respectively (dynamic headspace, Hansen et al., 1995)
Exposure limits
NIOSH REL: TWA 25 ppm (125 mg/m3); ACGIH TLV: TWA for mixed isomers 25 ppm (adopted).
Stability:
Stable. Incompatible with strong oxidizing agents. Flammable. May form explosive mixtures with air.
InChIKey
GWHJZXXIDMPWGX-UHFFFAOYSA-N
CAS DataBase Reference
95-63-6(CAS DataBase Reference)
EPA Substance Registry System
1,2,4-Trimethylbenzene (95-63-6)
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Safety Information

Hazard Codes 
Xn,N,F,Xi,T
Risk Statements 
10-20-36/37/38-51/53-39/23/24/25-23/24/25-11-65
Safety Statements 
26-61-45-36/37-16-7-62
RIDADR 
UN 3295 3/PG 3
WGK Germany 
2
RTECS 
DC3325000
Autoignition Temperature
959 °F
Hazard Note 
Irritant/Flammable
TSCA 
Yes
HazardClass 
3
PackingGroup 
III
HS Code 
29029090
Toxicity
LD50 i.p. in male, female mice (mg/kg): 5000, 4100 (Janik-Spiechowicz)

MSDS

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1,2,4-Trimethylbenzene Usage And Synthesis

Description

1,2,4-Trimethylbenzene (mesitylene) is an aromatic hydrocarbon compound commonly present in commercial solvents encompassing their boiling range. Mesitylene are the most common isomer used in commercial applications. Aromatic hydrocarbons in hydrocarbon solvents are predominantly alkylated one ring structures as well as two aromatic ring structures which may also be alkylated.

Toxicity

Acute toxicity studies (oral, dermal and inhalation routes of exposure) have been conducted in rats. Oral LD50 values of greater than 5000 mg/kg have been reported. For solvent products containing predominantly mixed C9 aromatic hydrocarbons, oral LD50 values have been reported as greater than 6880 mg/kg (males) and greater than 3440 mg/kg (females). LC50 values of 18,000 mg/m3 was reported for 1,2,4-TMB. For C9 aromatic solvents, the LC50 was greater than 10,200 mg/m3 (Shell Research Laboratory, 1976, unpublished study). One dermal acute study showed an LD50 value of greater than 3440 mg/kg for a C9 aromatic solvent (Shellsol A, a highly aromatic solvent boiling in the white spirit range, consisting of primarily C9 isomers particularly TMBs)

Chemical Properties

colourless liquid

Physical properties

Colorless liquid with a slight aromatic odor. A detection odor threshold concentration of 12 mg/m3 (2.4 ppmv) was experimentally determined by Dravnieks (1974).

Uses

Sterilizing catgut by heating one hour at 160°; solvent in manufacture of dyes, perfumes and resins. Solvent for liquid scintillation counting solutions.

Definition

ChEBI: A trimethylbenzene carrying methyl groups at positions 1, 2 and 4.

General Description

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.

Air & Water Reactions

Insoluble in water.

Reactivity Profile

1,2,4-Trimethylbenzene is incompatible with the following: Oxidizers, nitric acid .

Hazard

Moderate fire risk. Central nervous system depressant, irritant to mucous membranes. Asthma and hematologic effects.

Health Hazard

Harmful if inhaled or swallowed. Vapor or mist is irritating to the eyes, mucous membrane and upper respiratory tract. Prolonged contact can cause dermatitis, nausea, headache, dizziness, and narcotic effect.

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 69,22,91). When heated to decomposition it emits acrid smoke and irritating fumes.

Source

Detected in distilled water-soluble fractions of 87 octane gasoline (1.11 mg/L), 94 octane gasoline (3.11 mg/L), Gasohol (2.90 mg/L), No. 2 fuel oil (0.51 mg/L), jet fuel A (0.44 mg/L), diesel fuel (0.39 mg/L), and military jet fuel JP-4 (0.39 mg/L) (Potter, 1996). Schauer et al. (1999) reported 1,2,4-trimethylbenzene in a diesel-powered medium-duty truck exhaust at an emission rate of 880 μg/km.
California Phase II reformulated gasoline contained 1,2,4-trimethylbenzene at a concentration of 24.6 g/kg. Gas-phase tailpipe emission rates from gasoline-powered automobiles with and without catalytic converters were 5.72 and 602 mg/km, respectively (Schauer et al., 2002).
Thomas and Delfino (1991) equilibrated contaminant-free groundwater collected from Gainesville, FL with individual fractions of three individual petroleum products at 24–25 °C for 24 h. The aqueous phase was analyzed for organic compounds via U.S. EPA approved test method 602. Average 1,2,4-trimethylbenzene concentrations reported in water-soluble fractions of unleaded gasoline, kerosene, and diesel fuel were 1.952, 0.478, and 0.130 mg/L, respectively.
When the authors analyzed the aqueous-phase via U.S. EPA approved test method 610, average 1,2,4-trimethylbenzene concentrations in water-soluble fractions of unleaded gasoline, kerosene, and diesel fuel were generally greater, i.e., 1.968, 0.401, and 0.146 mg/L, respectively.
Drinking water standard: No MCLGs or MCLs have been proposed (U.S. EPA, 2000).

Environmental Fate

Biological. In anoxic groundwater near Bemidji, MI, 1,2,4-trimethylbenzene anaerobically biodegraded to the intermediate 3,4-dimethylbenzoic acid and the tentatively identified compounds 2,4- and/or 2,5-dimethylbenzoic acid (Cozzarelli et al., 1990).
Photolytic. Glyoxal, methylglyoxal, and biacetyl were produced from the photooxidation of 1,2,4-trimethylbenzene by OH radicals in air at 25 °C (Tuazon et al., 1986a). A rate constant of 2.0 x 10-8 L/molecule?sec was reported for the reaction of 1,2,4-trimethylbenzene with OH radicals in the gas phase (Darnall et al., 1976). Similarly, the rate constants for the reaction of 1,2,4- trimethylbenzene and OH radicals at room temperature were 3.35 x 10-11 (Hansen et al., 1975) and 3.84 x 10-11 cm3/molecule?sec (Atkinson, 1985). At 25 °C, a rate constant of 3.15 x 10-11 cm3/molecule?sec was reported for the same reaction (Ohta and Ohyama, 1985). Products identified from the OH radical-initiated reaction of 1,2,4-trimethylbenzene in the presence of nitrogen dioxide were 3-hexene-2,5-dione and 2,3-butanedione (Bethel et al., 2000).
Chemical/Physical. 1,2,4-Trimethylbenzene will not hydrolyze in water (Kollig, 1993).

Purification Methods

Reflux pseudocumene over sodium and distil it under reduced pressure. [Beilstein 6 H 1088, 6 I 542, 6 II 1072, 6 III 6278, 6 IV 7339.]

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Shanghai Aladdin Bio-Chem Technology Co.,LTD Gold
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3B Pharmachem (Wuhan) International Co.,Ltd.
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Alfa Aesar
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