5-Isopropyl-m-xylene

Base Information

• Chemical Name: 5-Isopropyl-m-xylene
• CAS No.: 4706-90-5
• Molecular Formula: C11H16
• Molecular Weight: 148.248
• Hs Code.: 2902909090
• European Community (EC) Number: 630-583-2
• NSC Number: 89744
• UNII: PH3462VF2X
• DSSTox Substance ID: DTXSID6063567
• Nikkaji Number: J103.232A
• Wikidata: Q63399326
• Mol file: 4706-90-5.mol

Synonyms:5-Isopropyl-m-xylene;4706-90-5;1-Isopropyl-3,5-dimethylbenzene;3,5-Dimethylcumene;1,3-Dimethyl-5-isopropylbenzene;Cumene, 3,5-dimethyl-;1,3-dimethyl-5-propan-2-ylbenzene;5-Isopropyl-1,3-dimethylbenzene;Benzene, 1,3-dimethyl-5-(1-methylethyl)-;PH3462VF2X;NSC 89744;NSC-89744;1,3-dimethyl-5-(1-methyl-ethyl)-benzene;5-?Isopropyl-?m-?xylene;3,5-Dimethylisopropylbenzene;NSC89744;Cumene,5-dimethyl-;5-Isopropyl-meta-xylene;UNII-PH3462VF2X;DTXSID6063567;MFCD00026405;AKOS016846168;3,5-DIMETHYL-1-ISOPROPYLBENZENE;Benzene,3-dimethyl-5-(1-methylethyl)-;1,3-Dimethyl-5-(1-methylethyl)-benzene;CS-0142046;FT-0620530;I0156;1,3-DIMETHYL-5-(1-METHYLETHYL)BENZENE;D91092;Benzene, 1,3-dimethyl-5-(1-methylethyl)- (9CI);Q63399326

Chemical Property of 5-Isopropyl-m-xylene

Chemical Property:

• Vapor Pressure: 0.633mmHg at 25°C
• Melting Point: -44.72°C (estimate)
• Refractive Index: 1.4940 to 1.4970
• Boiling Point: 195oC
• Flash Point: 62.7oC
• PSA: 0.00000
• Density: 0.86
• LogP: 3.42680
• Storage Temp.: Room Temperature, under inert atmosphere
• Solubility.: Chloroform
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 148.125200510
• Heavy Atom Count: 11
• Complexity: 105

Purity/Quality:

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

5-Isopropyl-m-xylene(~85%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)C(C)C)C

Technology Process of 5-Isopropyl-m-xylene

There total 21 articles about 5-Isopropyl-m-xylene 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: 92.0%

m-xylene (108-38-3,104809-90-7) + isopropyl alcohol (67-63-0,8013-70-5) → 2,4-dimethylcumene (4706-89-2) + 3,5-dimethylcumene (4706-90-5)

Guidance literature:

With sulfuric acid; at 20 ℃; for 2h; regioselective reaction;

DOI:10.1134/S1070427214070088

Reference yield: 90.0%

2-iodo-propane (75-30-9) + 3,5-dimethylphenyl iodide (22445-41-6) → 3,5-dimethylcumene (4706-90-5)

Guidance literature:

2-iodo-propane; With zinc; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

3,5-dimethylphenyl iodide; With 2,2':6,2''-terpyridine; nickel dichloride; In tetrahydrofuran; at 40 ℃; for 17h; Inert atmosphere;

DOI:10.1021/ol200098d

Reference yield: 76.0%

propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) + m-xylene (108-38-3,104809-90-7) → 3,5-dimethylcumene (4706-90-5)

Guidance literature:

propene; m-xylene; hydrogen fluoride; at -15 - -10 ℃; for 0.5h;

boron trifluoride; for 0.5h; Product distribution / selectivity;

upstream raw materials:

2,4-dimethylcumene

2,4-dimethyl-1-propyl-benzene

propene

m-xylene

Downstream raw materials:

propene

m-xylene

dimethyl 5-isopropylisophthalate

1,3-bis-(α-hydroxy-isopropyl)-5-isopropyl-benzene

Refernces

• 1、 Frolov,Kurganova,Koshel. "Liquid-phase oxidation of isopropyl-meta-xylene to tertiary hydroperoxide". . p. 895 - 898. Retrieved 2015/01/08.
• 2、 -. "PROCESS FOR PRODUCING ALKYLAROMATIC COMPOUND". Page/Page column 6. . Retrieved 2008/06/13.