2-Methylhexane

Base Information

• Chemical Name: 2-Methylhexane
• CAS No.: 591-76-4
• Molecular Formula: C7H16
• Molecular Weight: 100.204
• European Community (EC) Number: 250-610-8,209-730-6,685-559-4
• ICSC Number: 0658
• NSC Number: 24840
• UN Number: 1206
• UNII: YI4679P2SP
• DSSTox Substance ID: DTXSID5052256
• Nikkaji Number: J43.564C
• Wikipedia: 2-Methylhexane
• Wikidata: Q183300,Q83066385
• ChEMBL ID: CHEMBL1797267
• Mol file: 591-76-4.mol

Synonyms:Heptane;Heptanes;Isoheptane;Isoheptanes

Chemical Property of 2-Methylhexane

Chemical Property:

• Vapor Pressure: 64.7mmHg at 25°C
• Melting Point: -118 °C
• Boiling Point: 90°Cat760mmHg
• Flash Point: °C
• PSA: 0.00000
• Density: 0.693g/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: 29

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s): FXnN
• 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: CCCCC(C)C
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis. The substance may cause effects on the central nervous system at high levels.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.

Technology Process of 2-Methylhexane

There total 145 articles about 2-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:

1-butylene (106-98-9,9003-28-5) + (Z)-2-Butene (590-18-1) + trans-2-Butene (624-64-6) + Isobutane (75-28-5,40921-86-6) + 2,2-dimethylpropane (463-82-1) + methyl-cyclopentane (96-37-7) + n-butane (106-97-8,9003-29-6,9021-92-5) → 2,2,6-trimethyloctane (62016-28-8) + 2,4-dimethylpentane (108-08-7) + 2-Methylhexane (591-76-4) + 2,3,3-Trimethyl-pentane (560-21-4) + 2,3,4-trimethylpentane (565-75-3) + 2,2,4-trimethylpentane (540-84-1) + 2,5-dimethylhexane (592-13-2) + 2,3,4-trimethylhexane (921-47-1) + heptane, 3,3,5-trimethyl- (7154-80-5) + 2,3,5-trimethylheptane (20278-85-7) + 2,3,6-trimethylheptane (4032-93-3) + 2,2,4-trimethylheptane (14720-74-2) + 2,3-dimethyl pentane (565-59-3) + 2,3-dimethylhexane (584-94-1,116724-01-7) + 2,4-dimethylhexane (589-43-5) + methylbutane (78-78-4) + 3-methylpentane (96-14-0) + 2-Methylpentane (107-83-5) + 2,3-dimethylbutane (79-29-8) + triptane (464-06-2) + 2,4-dimethylheptane (2213-23-2) + 2,6-dimethylheptane (1072-05-5) + 2,2,5-trimethylhexane (3522-94-9) + cyclohexane (110-82-7,25012-93-5)

Guidance literature:

sulfuric acid; In water; at 1.65666 ℃; under 2963.34 Torr; Product distribution / selectivity;

Reference yield:

propane (74-98-6) → 2,3,3-trimethyloctane + 2-Methylhexane (591-76-4) + 2,3,3-Trimethyl-pentane (560-21-4) + 3,3-dimethylhexane (563-16-6) + 2,3,5-trimethylhexane (1069-53-0) + 4,4-dimethyloctane (15869-95-1) + 2,3,5-trimethylheptane (20278-85-7) + 2,2,4-trimethylheptane (14720-74-2) + 2,3-dimethyl pentane (565-59-3) + 2,3-dimethylhexane (584-94-1,116724-01-7) + 2,4-dimethylhexane (589-43-5) + 2-Methylpentane (107-83-5) + triptane (464-06-2) + 4-methyloctane (2216-34-4) + 3-methyloctane (2216-33-3,116783-15-4) + 2,3,3-trimethylhexane (16747-28-7) + 2,3-dimethylheptane (3074-71-3) + 2,4,6-trimethyloctane (62016-37-9) + tetramethyl-2,3,6,7 octane (52670-34-5) + 3,6-dimethyldecane (17312-53-7)

Guidance literature:

at 20 ℃; under 760.051 Torr; Electric arc;

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;

upstream raw materials:

propene

Isobutane

1,2,3-trichloropropane

2-methylhexan-2-ol

Downstream raw materials:

3-methyl-hexane

1,1-dimethylpentyl hydroperoxide

2-Isopropyl-1-pentanol

2-ethyl-4-methyl-1-pentanol

Refernces

• 1、 Geng, Jiao,Hu, Xingbang,Liu, Qiang,Wu, Youting,Yang, Liu,Yao, Chenfei. "Controlling the Lewis Acidity and Polymerizing Effectively Prevent Frustrated Lewis Pairs from Deactivation in the Hydrogenation of Terminal Alkynes". . p. 3685 - 3690. Retrieved 2021/05/31.
• 2、 Li, Na,Jiao, Feng,Pan, Xiulian,Chen, Yuxiang,Feng, Jingyao,Li, Gen,Bao, Xinhe. "High-Quality Gasoline Directly from Syngas by Dual Metal Oxide–Zeolite (OX-ZEO) Catalysis". supporting information. p. 7400 - 7404. Retrieved 2019/05/10.