1-Ethyl-2-methylbenzene

Base Information

• Chemical Name: 1-Ethyl-2-methylbenzene
• CAS No.: 611-14-3
• Molecular Formula: C9H12
• Molecular Weight: 120.194
• Hs Code.: 2902 90 00
• European Community (EC) Number: 247-093-6,210-255-1
• NSC Number: 405731
• UN Number: 1993
• UNII: DBX00873SV
• DSSTox Substance ID: DTXSID2050403
• Nikkaji Number: J43.559G
• Wikidata: Q27115961
• Metabolomics Workbench ID: 54957
• ChEMBL ID: CHEMBL364233
• Mol file: 611-14-3.mol

Synonyms:1-Ethyl-2-methylbenzene;2-Ethyltoluene;611-14-3;O-ETHYLTOLUENE;o-Methylethylbenzene;1-Methyl-2-ethylbenzene;Toluene, o-ethyl-;ortho-Ethyltoluene;Benzene, 1-ethyl-2-methyl-;1,2-methylethylbenzene;o-Ethyl methylbenzene;o-Ethyl methyl benzene;o-Ethylmethylbenzene;Ethyltoluene;Ethyltoluene, o-;25550-14-5;2-Methylethylbenzene;NSC 405731;2-Methyl-1-ethylbenzene;EINECS 210-255-1;BRN 1851237;UNII-DBX00873SV;AI3-28773;CHEMBL364233;DBX00873SV;DTXSID2050403;CHEBI:34276;NSC-405731;4-05-00-00999 (Beilstein Handbook Reference);2-ethyl-1-methylbenzene;2-ethylmethylbenzene;C(C)c1ccccc1C;Toluene, 2-ethyl-;ETE (CHRIS Code);2-Ethyltoluene, 99%;BIDD:ER0573;WLN: 2R B1;DTXCID5029477;Tox21_303797;BDBM50167949;MFCD00009257;NSC405731;AKOS015842902;AC-6953;CS-W009542;DS-2369;NCGC00356979-01;CAS-611-14-3;2-Ethyltoluene 100 microg/mL in Methanol;LS-154071;A8492;AM20040851;E0184;FT-0603747;J-504600;Q27115961;2-Ethyltoluene, certified reference material, TraceCERT(R)

Chemical Property of 1-Ethyl-2-methylbenzene

Chemical Property:

• Appearance/Colour: clear colorless to slightly yellow liquid
• Vapor Pressure: 2.8 hPa (20 °C)
• Melting Point: -17 °C(lit.)
• Refractive Index: n20/D 1.505(lit.)
• Boiling Point: 164.1 °C at 760 mmHg
• Flash Point: 39.4 °C
• PSA: 0.00000
• Density: 0.867 g/cm³
• LogP: 2.55740
• Storage Temp.: Store below +30°C.
• Solubility.: 74.6mg/l (experimental)
• Water Solubility.: Soluble in water (74.6 mg/L (25°C)).
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 120.093900383
• Heavy Atom Count: 9
• Complexity: 76.1

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-EthylToluene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 10-65
• Safety Statements: 62

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aromatic Solvents
• Canonical SMILES: CCC1=CC=CC=C1C
• Uses: 2-Ethyltoluene, is used to predict novel lead compounds for drug discovery that depends on the quality of the docking scoring function.

Technology Process of 1-Ethyl-2-methylbenzene

There total 148 articles about 1-Ethyl-2-methylbenzene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

1-methyl-2-vinyl-benzene (611-15-4) → 2-Ethyltoluene (611-14-3)

Guidance literature:

With C₂₈H₁₈Co^(1-)*K⁽¹⁺⁾*2C₄H₁₀O₂; hydrogen; In toluene; at 20 ℃; for 3h; under 1500.15 Torr; chemoselective reaction;

DOI:10.1002/anie.201308967

Reference yield: 99.0%

1-O-tolyl-ethanol (7287-82-3) → 2-Ethyltoluene (611-14-3)

Guidance literature:

With palladium dichloride; In methanol; at 40 ℃; for 12h; chemoselective reaction; Inert atmosphere; Green chemistry;

DOI:10.1002/adsc.201200832

Reference yield: 86.0%

1-ethyl-2-methyl-2,5-cyclohexadiene-1-carboxylic acid (55262-11-8) → 2-Ethyltoluene (611-14-3)

Guidance literature:

With chlorosulfonic acid; In dichloromethane; at 0 ℃; for 0.166667h;

DOI:10.1002/anie.200351087

upstream raw materials:

ortho-tolylmagnesium bromide

diethyl sulfate

methane

1-tert-butyl-2-methyl-benzene

Downstream raw materials:

methyl radical

o-xylyl radical

1-Methyl-3-ethylbenzene

4-methylethylbenzene

Refernces

• 1、 Corson et al.. "-". . p. 1180. Retrieved 1956.
• 2、 Bohstroem, Zebastian,Haerelind, Hanna,Gevert, Boerje,Andersson, Sven-Ingvar,Holmberg, Krister. "Comparison of microporous/mesoporous and microporous HZSM-5 as catalysts for Friedel-Crafts alkylation of toluene with ethene". . p. 28786 - 28793. Retrieved 2014.
• 3、 Brown,Jungk. "". . p. 2182. Retrieved 1956.
• 4、 Zhu, Jie,Xu, Deng,Ding, Lu-jia,Wang, Peng-cheng. "CoPd Nanoalloys with Metal–Organic Framework as Template for Both N-Doped Carbon and Cobalt Precursor: Efficient and Robust Catalysts for Hydrogenation Reactions". . p. 2707 - 2716. Retrieved 2021/01/21.
• 5、 Gagné, Michel R.,Starr, Hannah E.. "Probing the Source of Enhanced Activity in Multiborylated Silsesquioxane Catalysts for C-O Bond Reduction". supporting information. . Retrieved 2022/02/05.