| Identification | More | [Name]
1,2,4-Trimethylbenzene | [CAS]
95-63-6 | [Synonyms]
1,2,4-TRIMETHYLBENZENE
1,3,4-TRIMETHYLBENZENE
PSC
PSEUDOCUMENE
PSEUDOCUMOL
PSI-CUMENE
TRIMETHYLBENZENE
1,2,4-trimethyl-benzen
1,2,4-trimethylbenzene (pseudocumene)
1,2,4-trimethylbenzene(1,2,4-tmb)
1,2,4-trimethylbenzene--benzene,1,2,4-trimethyl-
1,2,5-trimethyl-benzen
1,2,5-Trimethylbenzene
As-Trimethylbenzene
Asymmetrical trimethylbenzene
asymmetricaltrimethylbenzene
Benzene, 1,2,5-trimethyl-
Benzene,1,2,4-trimethyl-
Pseudocumene-1,2,4-trimethylbenzene
trimethyl-1,2,4benzene | [EINECS(EC#)]
202-436-9 | [Molecular Formula]
C9H12 | [MDL Number]
MFCD00008527 | [Molecular Weight]
120.19 | [MOL File]
95-63-6.mol |
| Chemical Properties | Back Directory | [Appearance]
colourless liquid | [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.)
| [Fp ]
120 °F
| [storage temp. ]
2-8°C | [solubility ]
0.057g/l | [form ]
Liquid | [pka]
>14 (Schwarzenbach et al., 1993) | [color ]
Clear colorless | [Odor]
char. aromatic odor | [Stability:]
Stable. Incompatible with strong oxidizing agents. Flammable. May form explosive mixtures with air. | [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) | [Dielectric constant]
2.4（16℃） | [Exposure limits]
NIOSH REL: TWA 25 ppm (125 mg/m3); ACGIH TLV: TWA for mixed
isomers 25 ppm (adopted). | [InChIKey]
GWHJZXXIDMPWGX-UHFFFAOYSA-N | [LogP]
3.630 | [CAS DataBase Reference]
95-63-6(CAS DataBase Reference) | [EPA Substance Registry System]
1,2,4-Trimethylbenzene (95-63-6) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn,N,F,Xi,T | [Risk Statements ]
R10:Flammable.
R20:Harmful by inhalation.
R36/37/38:Irritating to eyes, respiratory system and skin .
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
R39/23/24/25:Toxic: danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed .
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed .
R11:Highly Flammable. | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S36/37:Wear suitable protective clothing and gloves .
S16:Keep away from sources of ignition-No smoking .
S7:Keep container tightly closed . | [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 | [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. | [Hazardous Substances Data]
95-63-6(Hazardous Substances Data) | [Toxicity]
LD50 i.p. in male, female mice (mg/kg): 5000, 4100 (Janik-Spiechowicz) |
| Raw materials And Preparation Products | Back Directory | [Raw materials]
PETROLEUM ETHER-->1,2,3,4-Tetramethylbenzene-->1,2,3-Trimethylbenzene | [Preparation Products]
Mesitylene-->Trimellitic Anhydride-->1-(4-Pyridyl)piperazine-->1,2,4,5-Tetramethylbenzene-->1,2,4-Benzenetricarboxylic acid-->Pyromellitic Dianhydride-->4-Hydroxy carbazole-->Trimethylhydroquinone-->TRIMETHYLQUINONE-->2,3,5-TRIMETHYL-1,4-BENZENE DIAMINE-->Chrysene-->PSEUDOCUMENE-5-SULFONIC ACID-->Pyromellitic acid-->2-Methyl-2-butene-->2,4,6-(TRIMETHYL)BENZYLCHLORIDE-->2,4,6-Collidine-->5-BROMO-1,2,4-TRIMETHYLBENZENE |
| Hazard Information | Back Directory | [General Description]
1,2,4-Trimethylbenzene(95-63-6) is a colorless liquid with chemical formula C9H12. It is a flammable aromatic hydrocarbon with a strong odor. It occurs naturally in coal tar and petroleum (about 3%). It is nearly insoluble in water, but well-soluble in ethanol, diethyl ether, and benzene. | [Reactivity Profile]
1,2,4-TRIMETHYLBENZENE(95-63-6) is incompatible with the following: Oxidizers, nitric acid . | [Air & Water Reactions]
Insoluble in water. | [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. | [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. | [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: 1,2,4-trimethylbenzene is a trimethylbenzene carrying methyl groups at positions 1, 2 and 4. It has a role as a neurotoxin.
| [Synthesis Reference(s)]
Journal of the American Chemical Society, 73, p. 766, 1951 DOI: 10.1021/ja01146a079
Chemical and Pharmaceutical Bulletin, 34, p. 540, 1986 DOI: 10.1248/cpb.34.540 | [Toxicology]
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) | [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.] |
| Spectrum Detail | Back Directory | [Spectrum Detail]
1,2,4-Trimethylbenzene(95-63-6)MS
1,2,4-Trimethylbenzene(95-63-6)1HNMR
1,2,4-Trimethylbenzene(95-63-6)13CNMR
1,2,4-Trimethylbenzene(95-63-6)IR1
1,2,4-Trimethylbenzene(95-63-6)IR2
1,2,4-Trimethylbenzene(95-63-6)Raman
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