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1,2,4-Trimethylbenzene | 95-63-6

Product name:1,2,4-Trimethylbenzene

CAS No:95-63-6
MF:C9H12
MW:120.191582679749
MDL:MFCD00008527
CID:81783
PubChem ID:7247
Names and Identifiers
  • 1,2,4-Trimethylbenzene
  • Pseudocumene
  • Trimethylbenzene
  • 1,2,4-Trimethylbenzere
  • 1,2,4-Trimethylbenzene solution
  • Pseudoaspidinol-iB
  • Pseudocumol
  • pseudo-cymene
  • 1,3,4-Trimethylbenzene
  • 1,2,4-Trimethylbenzene (ACI)
  • 1,2,5-Trimethylbenzene
  • 3,4-Dimethyltoluene
  • Methyl-p-xylene
  • NSC 65600
  • pseudo-Cumene
  • ψ-Cumene
  • MDL:MFCD00008527
  • InChIKey:GWHJZXXIDMPWGX-UHFFFAOYSA-N
  • Inchi:1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
  • SMILES:C1C(C)=CC(C)=C(C)C=1
  • BRN:1903005
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 120.09400
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Rotatable Bond Count: 0
  • Heavy Atom Count: 9
  • 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
  • XLogP3: 3
  • Tautomer Count: nothing
  • Surface Charge: 0

Experimental Properties

  • LogP: 2.61180
  • PSA: 0.00000
  • Merck: 7915
  • Refractive Index: n20/D 1.504(lit.)
  • Water Partition Coefficient: Soluble in alcohol, benzene and ether. Slightly soluble in water
  • Boiling Point: 168 °C(lit.)
  • Melting Point: −44 °C (lit.)
  • Vapor Pressure: 4.5 mmHg ( 37.7 °C)
  • Flash Point: Fahrenheit: 118.4 ° f
    Celsius: 48 ° c
  • Solubility: 0.057g/l
  • Color/Form: Colorless liquid with aromatic fragrance [1]
  • Stability/Shelf Life: Stable. Incompatible with strong oxidizing agents. Flammable. May form explosive mixtures with air.
  • Solubility: Insoluble in water, miscible in acetone, petroleum ether, ethanol, ether, benzene and other organic solvents. [15]
  • Density: 0.876 g/mL at 20 °C(lit.)
Security Information
  • Symbol: GHS02 GHS06 GHS08
  • RTECS:DC3325000
  • WGK Germany:1
  • Safety Term:3
  • Safety Instruction:S26-S61-S45-S36/37-S16-S7
  • Packing Group:III
  • Risk Phrases:R10; R20; R36/37/38; R51/53
  • Znak za nevarno blago: Xn Xn N N
  • Hazardous Material transportation number:UN 3295 3/PG 3
  • Hazard Statement:H225,H301,H311,H331,H370
  • Warning Statement:P210,P260,P280,P301+P310,P311
  • Prompt:dangerous
  • Storage Condition:room temp
  • PackingGroup:III
  • Hazard Category Code:10-20-36/37/38-51/53-65
  • Signal Word:Danger
  • TSCA:Yes
  • Toxicity:LD50 i.p. in male, female mice (mg/kg): 5000, 4100 (Janik-Spiechowicz)
  • Explosive Limit:0.8-7%(V)
  • HazardClass:3
Customs Data
  • HS CODE:29029090
Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
1.1 500 °C
Reference
Acetic acid conversion reactions on basic and acidic catalysts under biomass fast pyrolysis conditions
Psarras, A. C.; Michailof, C. M.; Iliopoulou, E. F.; Kalogiannis, K. G.; Lappas, A. A.; et al, Molecular Catalysis, 2019, 465, 33-42

Synthetic Circuit 2

Reaction Conditions
1.1 Reagents: Potassium hydroxide ,  Hydrazine hydrate (1:1) Solvents: Dimethyl sulfoxide ;  36 h, rt
1.2 Reagents: Water ;  rt
Reference
Light-Driven Metal-Free Direct Deoxygenation of Alcohols under Mild Conditions
Cao, Dawei; Chen, Zhangpei; Lv, Leiyang ; Zeng, Huiying ; Peng, Yong; et al, iScience, 2020, 23(8),

Synthetic Circuit 3

Reaction Conditions
1.1 Catalysts: Bis(1,5-cyclooctadiene)nickel Solvents: Toluene
Reference
Cooligomerization of propadiene with propyne catalyzed by nickel(0) complexes
Cermak, Jan; Blechta, Vratislav; Chvalovsky, Vaclav, Collection of Czechoslovak Chemical Communications, 1988, 53(6), 1274-86

Synthetic Circuit 4

Reaction Conditions
1.1 Catalysts: Alumina ,  Silica ;  1 h, 1 atm, 400 °C
Reference
Method for synthesis of pseudocumene by methylation of BTX aromatic hydrocarbon
, China, , ,

Synthetic Circuit 5

Reaction Conditions
1.1 15 min, 550 °C
Reference
An improved catalytic pyrolysis concept for renewable aromatics from biomass involving a recycling strategy for co-produced polycyclic aromatic hydrocarbons
Genuino, Homer C.; Muizebelt, Inouk; Heeres, Andre; Schenk, Niels J.; Winkelman, Jos G. M.; et al, Green Chemistry, 2019, 21(14), 3802-3806

Synthetic Circuit 6

Reaction Conditions
Reference
Catalytic hydrogenolysis. III. Direct transformation of cyano into methyl groups
Andrade, Juan G.; Maier, Wilhelm F.; Zapf, Lothar; Schleyer, Paul von Rague, Synthesis, 1980, (10), 802-3

Synthetic Circuit 7

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Cobalt ,  Zinc ,  Carbon nitride (C3N4) Solvents: Water ;  2 h, 1 MPa, 110 °C
Reference
CoZn/N-Doped porous carbon derived from bimetallic zeolite imidazolate framework/g-C3N4 for efficient hydrodeoxygenation of vanillin
Qiu, Zegang; He, Xiaoxia; Li, Zhiqin; Guan, Qichen; Ding, Liang; et al, Catalysis Science & Technology, 2022, 12(16), 5178-5188

Synthetic Circuit 8

Reaction Conditions
1.1 Reagents: Formic acid Catalysts: Iron oxide (Fe3O4) ,  Palladium ,  Silver ,  Graphene (oxide) Solvents: Water ;  6 h, 130 °C
Reference
Inorganic nanoparticle deposited catalyst for hydrogenation and manufacturing method of the same, and hydrogenation for biomass derived hydrocarbon compounds
, United States, , ,

Synthetic Circuit 9

Reaction Conditions
1.1 Reagents: Zinc nitrate Solvents: Water ;  1 atm, 748 K
Reference
Centrifugation-free and high yield synthesis of nanosized H-ZSM-5 and its structure-guided aromatization of methanol to 1,2,4-trimethylbenzene
Shen, Kui; Qian, Weizhong; Wang, Ning; Su, Chang; Wei, Fei, Journal of Materials Chemistry A: Materials for Energy and Sustainability, 2014, 2(46), 19797-19808

Synthetic Circuit 10

Reaction Conditions
1.1 Catalysts: Iron silicon oxide ;  1 h, 280 °C
Reference
An improved process for the manufacture of pseudo-cumene
, India, , ,

Synthetic Circuit 11

Reaction Conditions
1.1 Reagents: Potassium carbonate ,  Oxygen Catalysts: Palladium diacetate Solvents: Cyclohexane ;  24 h, 140 °C
Reference
Decarbonylation of aldehydes
, India, , ,

Synthetic Circuit 12

Reaction Conditions
1.1 3 h, 150 °C
1.2 Catalysts: Palladium Solvents: Ethyl acetate ;  12 h, 260 °C
Reference
Sustainable Production of o-Xylene from Biomass-Derived Pinacol and Acrolein
Hu, Yancheng; Li, Ning; Li, Guangyi; Wang, Aiqin; Cong, Yu; et al, ChemSusChem, 2017, 10(14), 2880-2885

Synthetic Circuit 13

Reaction Conditions
1.1 Reagents: Lithium aluminum hydride
Reference
Synthesis and properties of polymethylbenzyl nitrites
Suzuki, Hitomi; Nakano, Kiyoshi; Mishina, Tadashi; Hanafusa, Terukiyo, Nippon Kagaku Kaishi, 1978, (7), 1049-52

Synthetic Circuit 14

Reaction Conditions
1.1 Catalysts: Boron trifluoride ,  Hydrofluoric acid ;  30 min, 60 °C → 90 °C
Reference
Method and apparatus for preparing 1,2,4-trimethylbenzene by methylation of BTX aromatics
, China, , ,

Synthetic Circuit 15

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Lanthanum sesquioxide ,  Cerium oxide (Ce2O3) ;  350 °C
Reference
Preparation of 1,2,4-trimethylbenzene from coal-based raw materials
, China, , ,

Synthetic Circuit 16

Reaction Conditions
Reference
Product class 17: phosphazenes
Urgaonkar, S.; Verkade, J. G., Science of Synthesis, 2009, 42, 923-951

Synthetic Circuit 17

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium ,  Chromium chloride (CrCl3) Solvents: Methanol ;  4 h, 2 MPa, 280 °C
Reference
Insight into the solvent, temperature and time effects on the hydrogenolysis of hydrolyzed lignin
Shu, Riyang; Zhang, Qi; Ma, Longlong; Xu, Ying; Chen, Pengru; et al, Bioresource Technology, 2016, 221, 568-575

Synthetic Circuit 18

Reaction Conditions
1.1 Catalysts: Zinc ;  6 h, 1 bar, 420 °C
Reference
Renewable p-Xylene Production by Catalytic Conversion of Crude Bioglycerol (GTA-pX Process)
Singh, Vijendra ; Arumugam, Selvamani ; Kumar, Mahesh; Tathod, Anup Prakash; Viswanadham, Nagabhatla, Industrial & Engineering Chemistry Research, 2023, 62(4), 1788-1796

Synthetic Circuit 19

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Cobalt (porous carbon-nitrogen hybrid material-supported) Solvents: Ethanol ;  8 h, 2 MPa, 120 °C
Reference
Highly effective and chemoselective hydrodeoxygenation of aromatic alcohols
Xu, Caiyun; Wu, Haihong; Zhang, Zhanrong; Zheng, Bingxiao; Zhai, Jianxin; et al, Chemical Science, 2022, 13(6), 1629-1635
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