3-Methylhexane

Base Information

• Chemical Name: 3-Methylhexane
• CAS No.: 589-34-4
• Deprecated CAS: 116502-45-5
• Molecular Formula: C7H16
• Molecular Weight: 100.204
• European Community (EC) Number: 209-643-3
• NSC Number: 73937
• UN Number: 1206
• UNII: 1J3ZK6L6VY
• DSSTox Substance ID: DTXSID3044334
• Nikkaji Number: J43.565A
• Wikipedia: 3-Methylhexane
• Wikidata: Q223103
• ChEMBL ID: CHEMBL31377
• Mol file: 589-34-4.mol

Synonyms:3-methylhexane

Chemical Property of 3-Methylhexane

Chemical Property:

• Appearance/Colour: CLEAR COLOURLESS LIQUID
• Vapor Pressure: 62.9mmHg at 25°C
• Melting Point: 119 °C
• Refractive Index: n20/D 1.388(lit.)
• Boiling Point: 90.7 °C at 760 mmHg
• Flash Point: 25 °F
• PSA: 0.00000
• Density: 0.693 g/cm³
• LogP: 2.83260
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 100.125200510
• Heavy Atom Count: 7
• Complexity: 31

Purity/Quality:

99.0%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s): F Xn N
• Hazard Codes: F:Highly flammable
• Statements: R11:Highly flammable.; R38:Irritating to skin.; R50/53:Very toxic to aquatic organisms, may cause long-term advers
• Safety Statements: S16:Keep away from sources of ignition - No smoking.; S29:Do not empty into drains.; S33:Take precautionary measur

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CCCC(C)CC

Technology Process of 3-Methylhexane

There total 106 articles about 3-Methylhexane 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:

n-heptane (142-82-5) → 2-Methylhexane (591-76-4) + 2,3-dimethyl pentane (565-59-3) + 3-methyl-hexane (589-34-4) + 3-ethylpentane (617-78-7) + ethylbenzene (100-41-4,27536-89-6) + toluene (108-88-3,15644-74-3,16713-13-6)

Guidance literature:

Pt/Al₂O₃; at 450 - 500 ℃; Product distribution;

Reference yield:

methylbutane (78-78-4) → 1-butylene (106-98-9,9003-28-5) + 3,3-dimethylpentane (562-49-2) + 2,4-dimethylpentane (108-08-7) + 2-Methylhexane (591-76-4) + 2,2-dimethylhexane (590-73-8) + 2-methylheptane (592-27-8) + 2,3,3-Trimethyl-pentane (560-21-4) + 3,3-dimethylhexane (563-16-6) + 2,3,4-trimethylpentane (565-75-3) + 4-methylheptane (589-53-7) + 2,2,4-trimethylpentane (540-84-1) + 2,5-dimethylhexane (592-13-2) + 2,3-dimethyl pentane (565-59-3) + 3-methyl-hexane (589-34-4) + 3,4-dimethylhexane (583-48-2) + 2,3-dimethylhexane (584-94-1,116724-01-7) + 2,4-dimethylhexane (589-43-5) + 3-methylheptane (589-81-1) + propane (74-98-6) + Isobutane (75-28-5,40921-86-6) + 2,2-dimethylpropane (463-82-1) + hexane (110-54-3) + 3-methylpentane (96-14-0) + 2-Methylpentane (107-83-5) + 2,2-Dimethylbutane (75-83-2) + 2,3-dimethylbutane (79-29-8) + triptane (464-06-2) + 2,2-dimethylpentane (590-35-2) + 3-ethylpentane (617-78-7) + n-heptane (142-82-5) + n-butane (106-97-8,9003-29-6,9021-92-5) + pentane (109-66-0,8031-35-4,9078-70-0)

Guidance literature:

With hydrogen; platinum on chlorinated alumina catalyst with 1.5 % gallium; at 121.101 ℃; for 1 - 5.5h; Conversion of starting material;

Reference yield:

cis-1,2-dimethylcyclopentane + trans-dimethyl-1,2 cyclopentane + n-heptane (142-82-5) + methyl cyclohexane (82166-21-0) → cis-dimethyl-1,3 cyclopentane + trans-dimethyl-1,3 cyclopentane + 2-Methylhexane (591-76-4) + 2,2,4-trimethylpentane (540-84-1) + 2,3-dimethyl pentane (565-59-3) + 3-methyl-hexane (589-34-4) + 1,1-Dimethylcyclopentane (1638-26-2) + ethylcyclopentane (1640-89-7) + toluene (108-88-3,15644-74-3,16713-13-6)

Guidance literature:

LZY-84 zeolite; at 76.1 - 141.6 ℃; for 400h; under 5916.15 - 5947.18 Torr; Product distribution / selectivity;

upstream raw materials:

2-Methylhexane

dodecane

s-butyl chloride

propyllithium

Downstream raw materials:

2,4-dimethylpentane

2-Methylhexane

2,3-dimethyl pentane

n-heptane

Refernces

• 1、 Cheng, Kang,Harmel, Justine,Oenema, Jogchum,Sunley, Glenn,Yoshida, Hideto,Ze?evi?, Jovana,Zhang, Zhaorong,de Jong, Krijn P.,van der Wal, Lars I.. "Impact of the Spatial Organization of Bifunctional Metal–Zeolite Catalysts on the Hydroisomerization of Light Alkanes". supporting information. p. 3592 - 3600. Retrieved 2020/02/05.
• 2、 Grigoropoulos, Alexios,McKay, Alasdair I.,Katsoulidis, Alexandros P.,Davies, Robert P.,Haynes, Anthony,Brammer, Lee,Xiao, Jianliang,Weller, Andrew S.,Rosseinsky, Matthew J.. "Encapsulation of Crabtree's Catalyst in Sulfonated MIL-101(Cr): Enhancement of Stability and Selectivity between Competing Reaction Pathways by the MOF Chemical Microenvironment". supporting information. p. 4532 - 4537. Retrieved 2018/03/26.