2-Methyl-1,5-hexadiene

Base Information

• Chemical Name: 2-Methyl-1,5-hexadiene
• CAS No.: 4049-81-4
• Molecular Formula: C7H12
• Molecular Weight: 96.1723
• Hs Code.: 2901299090
• European Community (EC) Number: 223-751-8,622-977-8
• NSC Number: 66540
• UNII: P8XEZ338QB
• DSSTox Substance ID: DTXSID00193502
• Nikkaji Number: J102.042K
• Wikidata: Q83066247
• Mol file: 4049-81-4.mol

Synonyms:2-METHYL-1,5-HEXADIENE;4049-81-4;2-Methylhexa-1,5-diene;2-Methyldiallyl;1,5-Hexadiene, 2-methyl-;27477-37-8;P8XEZ338QB;EINECS 223-751-8;NSC-66540;5-Methyldiallyl;NSC66540;sym-Vinylisopropenylethane;UNII-P8XEZ338QB;DTXSID00193502;2-Methyl-1,5-hexadiene, 97%;CH2=C(CH3)CH2CH2CH=CH2;MFCD00008603;NSC 66540;AKOS015912573;FT-0691803;M0339;D91319

Chemical Property of 2-Methyl-1,5-hexadiene

Chemical Property:

• Vapor Pressure: 72.9mmHg at 25°C
• Melting Point: -128.8°C
• Refractive Index: n20/D 1.417(lit.)
• Boiling Point: 87°Cat760mmHg
• Flash Point: °C
• PSA: 0.00000
• Density: 0.717g/cm³
• LogP: 2.52870
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 96.093900383
• Heavy Atom Count: 7
• Complexity: 70.1

Purity/Quality:

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

2-Methyl-1,5-hexadiene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,T
• Statements: 11-48/20/21/22-46-45
• Safety Statements: 16-29-33-45-53

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=C)CCC=C

Technology Process of 2-Methyl-1,5-hexadiene

There total 26 articles about 2-Methyl-1,5-hexadiene 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: 81.0%

bis(η3-2-methylallyl)nickel + 3-chloroprop-1-ene (107-05-1) → 2,5-dimethyl-1,5-hexadiene (627-58-7) + 2-methyl-1,5-hexadiene (4049-81-4)

Guidance literature:

In diethyl ether; 5.0 h in an argon atmosphere; gas-liquid chromy.;

Reference yield: 78.0%

bis(η3-2-methylallyl)nickel + allyl iodid (556-56-9) → 2,5-dimethyl-1,5-hexadiene (627-58-7) + 2-methyl-1,5-hexadiene (4049-81-4)

Guidance literature:

In diethyl ether; 0.15 h in an argon atmosphere; gas-liquid chromy.;

Reference yield: 76.0%

bis(η3-2-methylallyl)nickel + allyl bromide (106-95-6) → 2,5-dimethyl-1,5-hexadiene (627-58-7) + 2-methyl-1,5-hexadiene (4049-81-4)

Guidance literature:

In diethyl ether; 0.3 h in an argon atmosphere; gas-liquid chromy.;

upstream raw materials:

2-methylhex-5-en-2-ol

3-chloroprop-1-ene

isobutene

3-Chloro-2-methylpropene

Downstream raw materials:

2-methylhexa-2,4-diene

2-((E)-2-Methyl-6-phenyl-hex-2-enyl)-malonic acid diethyl ester

1-(4-fluorophenyl)-3-methyl-2-propyl-3-buten-1-one

6-methyl-hept-6-enoic acid

Refernces

• 1、 Hall,Hurley jun.. "". . p. 1238. Retrieved 1969.
• 2、 Roth, Wolfgang R.,Bauer, Frank,Beitat, Arndt,Ebbrecht, Thomas,Wuestefeld, Michael. "The Heat of Formation of the Allyl and Methallyl Radical". . p. 1453 - 1460. Retrieved 2007/10/02.
• 3、 Richey, Herman G.,Moses, L. Meredith,Domalski, M.S.,Erickson, Wayne F.,Heyn, Alan S.. "Reactions of Allylic Grignard Reagents and Unsaturated Amines". . p. 3773 - 3780. Retrieved 2007/10/02.