3-Methylheptane

Base Information

• Chemical Name: 3-Methylheptane
• CAS No.: 589-81-1
• Deprecated CAS: 116502-43-3
• Molecular Formula: C8H18
• Molecular Weight: 114.231
• Hs Code.: 2901100000
• European Community (EC) Number: 209-660-6
• NSC Number: 24845
• UNII: Z4R1WI6C0R
• DSSTox Substance ID: DTXSID90862250
• Nikkaji Number: J43.431K
• Wikipedia: 3-Methylheptane
• Wikidata: Q2816006
• Metabolomics Workbench ID: 5301
• Mol file: 589-81-1.mol

Synonyms:3-METHYLHEPTANE;589-81-1;Heptane, 3-methyl-;2-Ethylhexane;3-methyl-heptane;Z4R1WI6C0R;3-METHYLHEPTANE-D18;3-methyl-heptan;EINECS 209-660-6;NSC 24845;NSC-24845;2-Butylbutane;NSC24845;3-Methyl-(S)-Heptane;3-Methylheptane, 98%;UNII-Z4R1WI6C0R;Heptane, 3-methyl-, (S)-;CHEBI:89985;DTXSID90862250;LMFA11000606;MFCD00027244;AKOS015841882;FT-0616163;M0334;D91318;Q2816006

Chemical Property of 3-Methylheptane

Chemical Property:

• Vapor Pressure: 0.73 psi ( 37.7 °C)
• Melting Point: -121--120 °C
• Refractive Index: n20/D 1.398(lit.)
• Boiling Point: 118.8 °C at 760 mmHg
• Flash Point: 11.1 °C
• PSA: 0.00000
• Density: 0.709 g/cm³
• LogP: 3.22270
• Water Solubility.: 792 μg/kg at 25 °C (shake flask-GLC, Price, 1976)
• 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: 39.3

Purity/Quality:

99% ^*data from raw suppliers

3-Methylheptane >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, N, Xi,Xn
• Hazard Codes: F,Xn,N,Xi
• Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CCCCC(C)CC
• Physical properties: Colorless, flammable liquid with an odor resembling hexane. An odor threshold concentration of 1.5 ppmv was reported by Nagata and Takeuchi (1990).
• Uses: Calibration, organic synthesis.

Technology Process of 3-Methylheptane

There total 74 articles about 3-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:

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;

Reference yield:

1-ethyl-1-methyl-cyclopentane (16747-50-5) → 3-ethyl-3-methyl-pentane (1067-08-9) + 3,3-dimethylhexane (563-16-6) + 3-methylheptane (589-81-1) + ethylbenzene (100-41-4,27536-89-6)

Guidance literature:

at 320 ℃;

upstream raw materials:

3-(iodomethyl)heptane

3-methyl-3-heptanol

methylheptene

2-ethyl-1-hexene

Downstream raw materials:

para-xylene

o-xylene

ethylbenzene

m-xylene

Refernces

• 1、 Al-Fatesh, Ahmed S.,Dhar, Abhishek,Fakeeha, Anis H.,Ibrahim, Ahmed A.,Khimani, Mehul,Patel, Hiren,Siva Kumar, Nadavala,Vekariya, Rohit L.. "Silica-immobilized ionic liquid Br?nsted acids as highly effective heterogeneous catalysts for the isomerization of: N -heptane and n -octane". . p. 15282 - 15292. Retrieved 2020/05/05.
• 2、 -. "GAS-TO-LIQUID REACTOR AND METHOD OF USING". Paragraph 0143; 0144. . Retrieved 2019/08/15.