1,3-Butadiene

Base Information

• Chemical Name: 1,3-Butadiene
• CAS No.: 106-99-0
• Deprecated CAS: 130983-70-9,183592-61-2,1213224-27-1,25339-57-5,1213224-27-1
• Molecular Formula: C4H6
• Molecular Weight: 54.0916
• Hs Code.: 2901.24
• European Community (EC) Number: 203-450-8,953-853-4
• ICSC Number: 0017
• UN Number: 1010
• UNII: JSD5FGP5VD
• DSSTox Substance ID: DTXSID3020203
• Nikkaji Number: J1.242.414K,J4.043F,J3.623.750C
• Wikipedia: Butadiene,1,3-butadiene
• Wikidata: Q161503
• NCI Thesaurus Code: C29790
• Metabolomics Workbench ID: 49537
• ChEMBL ID: CHEMBL537970
• Mol file: 106-99-0.mol

Synonyms:1,3-butadiene;butadiene;divinyl

Chemical Property of 1,3-Butadiene

Chemical Property:

• Appearance/Colour: colourless gas
• Vapor Pressure: 1260mmHg at 25°C
• Melting Point: -108.9 °C
• Refractive Index: 1.4292
• Boiling Point: -4.4 °C
• Flash Point: −105 °F
• PSA: 0.00000
• Density: 0.638 g/cm³
• LogP: 1.35840
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 54.0469501914
• Heavy Atom Count: 4
• Complexity: 21
• Transport DOT Label: Flammable Gas

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s): F+,T,F,N
• Hazard Codes: F+,T,F,N
• Statements: R12:Extremely flammable.; R45:May cause cancer.
• Safety Statements: S45:In case of accident of if you feel unwell, seek medical advice immediately (show the label where possible).; S53:Avoi

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: UVCB,Plastics & Rubber -> Other Monomers
• Canonical SMILES: C=CC=C
• Inhalation Risk: A harmful concentration of this gas in the air will be reached very quickly on loss of containment.
• Effects of Short Term Exposure: The substance at very high concentrations is irritating to the eyes and respiratory tract. Rapid evaporation of the liquid may cause frostbite. Inhalation of high concentrations may cause depression of the central nervous system.
• Effects of Long Term Exposure: The substance may have effects on the bone marrow. This substance is carcinogenic to humans. May cause heritable genetic damage to human germ cells.

Technology Process of 1,3-Butadiene

There total 991 articles about 1,3-Butadiene 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: 0.3%

exo-vinylnorbornene (3048-64-4,23890-32-6,25093-48-5,117110-17-5,117110-18-6,142037-50-1) + endo-vinylnorbornene (3048-64-4,23890-32-6,25093-48-5,117110-17-5,117110-18-6,142037-50-1) → 4-ethenylcyclohexene (100-40-3) + bicyclo[4.3.0]nona-3,7-diene (3048-65-5) + 5-vinyl-2-norbornene (3048-64-4,23890-32-6,25093-48-5,117110-17-5,117110-18-6,142037-50-1) + dicyclopentadiene (77-73-6,933-60-8,1755-01-7,13257-74-4,25850-35-5,57429-84-2,109428-68-4,25038-78-2) + cyclopenta-1,3-diene (542-92-7,25568-84-7,7313-32-8) + buta-1,3-diene (106-99-0,130983-70-9,29406-96-0,9003-17-2)

Guidance literature:

at 150 ℃; for 69.6333h; Product distribution / selectivity; Pyrolysis;

Reference yield:

1-penten (109-67-1) → 2-pentyloxirane (1003-14-1) + Z-piperylene (1574-41-0,17410-45-6,25212-15-1,64940-84-7) + 1-methylbuta-1,3-diene (2004-70-8,17410-45-6,25212-15-1,64940-84-7) + propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) + ethene (74-85-1) + buta-1,3-diene (106-99-0,130983-70-9,29406-96-0,9003-17-2)

Guidance literature:

With (per)acetylperoxyboric acid; hydrogen; oxygen; at 480 ℃; Mechanism;

DOI:10.1039/f19807602396

Reference yield:

trans-1,3-Divinylcyclobutan (77614-67-6) → 4-ethenylcyclohexene (100-40-3) + cis-1,3-divinylcyclobutane (77614-53-0) + buta-1,3-diene (106-99-0,130983-70-9,29406-96-0,9003-17-2)

Guidance literature:

at 325 ℃; for 1.1h; under 30 Torr; Product distribution; pyrolysis;

upstream raw materials:

piperidine

dihydropyran

propan-1-ol

ethanol

Downstream raw materials:

cyclohexa-1,4-diene-1,2-dicarboxylic acid

cis-8-oxabicyclo<4.3.0>non-3-ene

4-ethenylcyclohexene

2-butylthiophene

Refernces

• 1、 Caldwell, Tracy E.,Abdelrehim, Ihab M.,Land, Donald P.. "Preadsorbed oxygen atoms affect the product distribution and kinetics of acetylene cyclization to benzene on Pd(111): A laser-induced thermal desorption/fourier transform mass spectrometry study". . p. 562 - 568. Retrieved 1998.
• 2、 Schilling, J. Bruce,Beauchamp, J. L.. "Hydrocarbon Activation by Gas-Phase Lanthanide Cations: Interaction of Pr+, Eu+, and Gd+ with Small Alkanes, Cycloalkanes, and Alkenes". . p. 15 - 24. Retrieved 1988.
• 3、 Greene et al.. "". . p. 238,240. Retrieved 1958.
• 4、 Lifshitz,Tamburu,Shashua. "Decomposition of 2-methylfuran. Experimental and modeling study". . p. 1018 - 1029. Retrieved 1997.
• 5、 Wiegand,Napier,Friend,Uvdal. "Ion and radical rearrangements as a probe of the mechanism of a surface reaction : The desulfurization of cyclopropylmethanethiol and 3-butene-1-thiol on Mo(110)". . p. 2962 - 2968. Retrieved 1996.
• 6、 Pendleton, Tanis S.,Kaplan, Michael,Doepker, Richard D.. "Vacuum-Ultraviolet (147.0 and 123.6 nm) Photolysis of trans- and cis-1,2-Dimethylcyclopropanes". . p. 472 - 476. Retrieved 1980.
• 7、 Naragon,Burk,Lankelma. "-". . p. 355. Retrieved 1942.
• 8、 Sato, Kenji,Hattori, Hideshi. "ISOMERIZATION OF BUTYNES TO 1,3-BUTADIENE OVER SOLID BASE CATALYSTS". . p. 1881 - 1882. Retrieved 1982.
• 9、 Maksimov, A. L.,Talyshinskii, R. M.,Tret’yakov, V. F.. "Detection of Steady State Multiplicity during Dimethyl Ether Conversion Catalyzed by ZnO/γ-Al2O3 Composite: Effect of Coke and Hydrogen Peroxide". . p. 773 - 784. Retrieved 2020.
• 10、 Ono, Takehiko,Nakajo, Takahiko,Hironaka, Tatsuo. "Kinetic Features and Lattice-oxygen Participation in Propene Oxidation over Bi-Mo Oxide and some Mo Oxide Catalysts". . p. 4077 - 4081. Retrieved 1990.