2-Methylheptane

Base Information

• Chemical Name: 2-Methylheptane
• CAS No.: 592-27-8
• Deprecated CAS: 11070-05-6,1281-99-8
• Molecular Formula: C8H18
• Molecular Weight: 114.231
• European Community (EC) Number: 209-747-9
• ICSC Number: 0731
• NSC Number: 24844
• UN Number: 1262
• UNII: YU6SU8CCVB
• DSSTox Substance ID: DTXSID2060460
• Nikkaji Number: J43.430B
• Wikipedia: 2-Methylheptane
• Wikidata: Q2493733
• Metabolomics Workbench ID: 5299
• Mol file: 592-27-8.mol

Synonyms:2-METHYLHEPTANE;592-27-8;Heptane, 2-methyl-;2-methyl-heptane;Methylheptane;Hexane, dimethyl-;DIMETHYLHEXANE;YU6SU8CCVB;EINECS 209-747-9;NSC 24844;NSC-24844;26635-64-3;28777-67-5;NSC24844;Methylheptane, 2-;MFCD00009518;UNII-YU6SU8CCVB;2-Methylheptane, 98%;DTXSID2060460;CHEBI:88849;(CH3)2CH(CH2)4CH3;EINECS 247-861-0;LMFA11000604;AKOS015841664;FT-0613048;M0519;D91346;Q2493733

Chemical Property of 2-Methylheptane

Chemical Property:

• Appearance/Colour: CLEAR COLOURLESS LIQUID
• Vapor Pressure: 20.5mmHg at 25°C
• Melting Point: -108.9 °C
• Boiling Point: 116 °C761 mm Hg(lit.)
• Flash Point: 40 °F
• PSA: 0.00000
• Density: 0.698 g/mL at 25 °C(lit.)
• LogP: 3.22270
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 114.140850574
• Heavy Atom Count: 8
• Complexity: 37.3

Purity/Quality:

99.90% ^*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: CCCCCC(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: The substance is irritating to the skin.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.

Technology Process of 2-Methylheptane

There total 71 articles about 2-Methylheptane 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: 2.0%

methanol (67-56-1) + 2-methyl-2-heptene (627-97-4) → 2-methylheptane (592-27-8) + 2-methylhept-1-ene (15870-10-7) + 2-methoxy-2-methylheptane (76589-16-7) + 3-methoxy-2-methyl-1-heptene (76589-14-5)

Guidance literature:

for 8h; Further byproducts given; Irradiation;

DOI:10.1021/ja00394a028

Reference yield:

octane (111-65-9) → 2-methylheptane (592-27-8) + 4-methylheptane (589-53-7) + 3-methylheptane (589-81-1) + o-xylene (95-47-6) + 2-ethyl-1-methylcyclopentane (930-89-2,930-90-5,3726-46-3) + n-propylcyclopentane (2040-96-2) + ethylbenzene (100-41-4,27536-89-6)

Guidance literature:

With 0.93 wt.% platinum on non-acidic silica; hydrogen; at 393 ℃; under 750.075 Torr; Autoclave;

DOI:10.1016/j.apcata.2012.03.010

Reference yield:

octane (111-65-9) → 2-methylheptane (592-27-8) + 3-ethylhexane (619-99-8) + 4-methylheptane (589-53-7) + 3-methylheptane (589-81-1) + o-xylene (95-47-6) + ethylbenzene (100-41-4,27536-89-6)

Guidance literature:

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

upstream raw materials:

octane

2-Methyl-2-heptanol

2-methyl-3-heptanol

2-methyl-4-heptanol

Downstream raw materials:

m-xylene

Isobutane

methylbutane

4-methylheptane

Refernces

• 1、 Antil, Neha,Kumar, Ajay,Akhtar, Naved,Newar, Rajashree,Begum, Wahida,Manna, Kuntal. "Metal-Organic Framework-Confined Single-Site Base-Metal Catalyst for Chemoselective Hydrodeoxygenation of Carbonyls and Alcohols". supporting information. p. 9029 - 9039. Retrieved 2021/06/28.
• 2、 Ding, Yuxiao,Huang, Xing,Yi, Xianfeng,Qiao, Yunxiang,Sun, Xiaoyan,Zheng, Anmin,Su, Dang Sheng. "A Heterogeneous Metal-Free Catalyst for Hydrogenation: Lewis Acid–Base Pairs Integrated into a Carbon Lattice". supporting information. p. 13800 - 13804. Retrieved 2018/10/20.