Hexa-1,3-diene

Base Information

• Chemical Name: Hexa-1,3-diene
• CAS No.: 592-48-3
• Molecular Formula: C6H10
• Molecular Weight: 82.1454
• Hs Code.: 29012990
• UN Number: 2458
• DSSTox Substance ID: DTXSID00870644
• Wikidata: Q24710331
• Mol file: 592-48-3.mol

Synonyms:hexa-1,3-diene;42296-74-2;n-Hexadien;DTXSID00870644;NA2458;FT-0606735;Q24710331

Chemical Property of Hexa-1,3-diene

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 126mmHg at 25°C
• Melting Point: -94.9°C (estimate)
• Refractive Index: n20/D 1.438(lit.)
• Boiling Point: 73.1 °C at 760 mmHg
• Flash Point: −3 °F
• PSA: 0.00000
• Density: 0.706 g/cm³
• LogP: 2.13860
• Storage Temp.: Refrigerator
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 82.078250319
• Heavy Atom Count: 6
• Complexity: 51.1
• Transport DOT Label: Flammable Liquid

Purity/Quality:

98%min ^*data from raw suppliers

1,3-Hexadiene, mixture of cis and trans 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, Xi
• Hazard Codes: F,Xi
• Statements: 11-36/37/38
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC=CC=C

Technology Process of Hexa-1,3-diene

There total 46 articles about Hexa-1,3-diene 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: 48.0%

Hexane-1,2-diol (6920-22-5) → hexa-1,3-diene (592-48-3) + n-hexan-2-one (591-78-6) + hexanal (66-25-1)

Guidance literature:

With hydrogen bromide; tetrabutyl phosphonium bromide; at 200 ℃; for 0.25h; Inert atmosphere;

DOI:10.1021/acscatal.7b01765

Reference yield: 18.0%

1-bromohexan-2-ol (26818-04-2) → hexa-1,3-diene (592-48-3) + n-hexan-2-one (591-78-6)

Guidance literature:

With hydrogen bromide; tetrabutyl phosphonium bromide; at 200 ℃; for 0.25h; Inert atmosphere;

DOI:10.1021/acscatal.7b01765

Reference yield:

2,5-dimethyltetrahydrofuran (1003-38-9) → hexa-1,3-diene (592-48-3) + 1,5-Hexadien (592-42-7) + 1,4-hexadiene (592-45-0) + n-hexan-2-one (591-78-6) + acetaldehyde (75-07-0,9002-91-9) + hexa-2,4-diene (592-46-1)

Guidance literature:

With silica-alumina; In dodecane; at 349.84 ℃; under 760.051 Torr; Kinetics; Flow reactor;

DOI:10.1021/acscatal.7b01436

upstream raw materials:

2-ethyltetrahydrofuran

-butyl vinyl ether

(E)-hex-4-en-3-ol

4-chloro-hex-1-ene

Downstream raw materials:

(+/-)-3c-ethyl-cyclohexene-⁽⁴⁾-dicarboxylic acid-(1r.2c)

1-hexene

3-hexene

2-hexene

Refernces

• 1、 Beller, Matthias,Ge, Yao,Huang, Weiheng,Jackstell, Ralf,Liu, Jiawang,Neumann, Helfried,Yang, Ji. "Direct and Selective Synthesis of Adipic and Other Dicarboxylic Acids by Palladium-Catalyzed Carbonylation of Allylic Alcohols". supporting information. p. 20394 - 20398. Retrieved 2020/09/21.
• 2、 Kumbhalkar, Mrunmayi D.,Buchanan, J. Scott,Huber, George W.,Dumesic, James A.. "Ring Opening of Biomass-Derived Cyclic Ethers to Dienes over Silica/Alumina". . p. 5248 - 5256. Retrieved 2017/08/17.