1,3-BUTADIENE
1,3-butadiene
CAS: 106-99-0
Molecular Formula: C4H6
1,3-BUTADIENE - Names and Identifiers
| Name | 1,3-butadiene |
| Synonyms | Butadien Butadiene Butadieen 1,3-butadiene Buta-1,3-dien Buta-1,3-dieen buta-1,3-diene buta-1,2-diene alpha-butadiene butadien(polish) 1,3-Butadiene solution |
| CAS | 106-99-0 |
| EINECS | 203-450-8 |
| InChI | InChI=1/C4H6/c1-3-4-2/h4H,1H2,2H3 |
| InChIKey | KAKZBPTYRLMSJV-UHFFFAOYSA-N |
1,3-BUTADIENE - Physico-chemical Properties
| Molecular Formula | C4H6 |
| Molar Mass | 54.09 |
| Density | 0.62g/mLat 20°C(lit.) |
| Melting Point | −109°C(lit.) |
| Boling Point | −4.5°C(lit.) |
| Flash Point | −105°F |
| Water Solubility | 735mg/L(25 ºC) |
| Solubility | water: soluble0.5g/L at 20°C |
| Vapor Presure | 1863 mm Hg ( 21 °C) |
| Vapor Density | 1.9 (15 °C, vs air) |
| Appearance | Colorless gas |
| Color | Colorless to Almost colorless |
| Exposure Limit | TLV-TWA 10 ppm (～22 mg/m3) (ACGIH),1000 ppm (OSHA and NIOSH); IDLH20,000 ppm (NIOSH); A2–Suspected HumanCarcinogen (ACGIH). |
| Merck | 14,1509 |
| BRN | 605258 |
| Storage Condition | 0-6°C |
| Stability | Stable. Extremely flammable. May form explosive mixtures with air. Incompatible with strong oxidizing agents, copper, copper alloys. May contain stabilizer. |
| Explosive Limit | 12% |
| Refractive Index | 1.4292 |
| Physical and Chemical Properties | Character of colorless gas with weak aromatic odor, easy to liquefy. boiling point -4.41 ℃ freezing point -108.91 ℃ relative density 0.6211 refractive index 1.4292 flash point <-6 ℃ solubility in alcohols and ethers, it is also soluble in acetone, benzene, dichloroethane, amyl acetate and furfural, cuprammonium acetate solutions. Insoluble in water. |
| Use | Soluble in alcohol and ether, but also soluble in acetone, benzene, dichloroethane, amyl acetate and furfural, copper acetate ammonia solution. Insoluble in water. |
1,3-BUTADIENE - Risk and Safety
| Risk Codes | R45 - May cause cancer R46 - May cause heritable genetic damage R12 - Extremely Flammable R67 - Vapors may cause drowsiness and dizziness R65 - Harmful: May cause lung damage if swallowed R63 - Possible risk of harm to the unborn child R48/20 - R36/38 - Irritating to eyes and skin. R11 - Highly Flammable R62 - Possible risk of impaired fertility R51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. R38 - Irritating to the skin |
| Safety Description | S53 - Avoid exposure - obtain special instructions before use. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S62 - If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label. S46 - If swallowed, seek medical advice immediately and show this container or label. S36/37 - Wear suitable protective clothing and gloves. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S33 - Take precautionary measures against static discharges. S16 - Keep away from sources of ignition. |
| UN IDs | UN 1010 2.1 |
| WGK Germany | 2 |
| RTECS | EI9275000 |
| FLUKA BRAND F CODES | 4.5-31 |
| HS Code | 29012410 |
| Hazard Note | Extremely Flammable/Carcinogen |
| Hazard Class | 2.1 |
| Packing Group | II |
| Toxicity | LC50 (inhalation) for mice 270 gm/m3/2-h, rats 285 gm/m3/4-h (quoted, RTECS, 1985). |
1,3-BUTADIENE - Upstream Downstream Industry
| Raw Materials | Nitrogen Toluene Toluene Naphtha (petroleum), light alkylate |
| Downstream Products | Tetramethylene sulfone Poly(butadiene) |
1,3-BUTADIENE - Reference Information
| olfactory threshold (Odor Threshold) | 0.23ppm |
| freezing point | -108.91 ℃ |
| Henry's Law Constant | (x 10-2 atm?m3/mol):6.3 at 25 °C (Hine and Mookerjee, 1975) |
| LogP | 1.99 at 20℃ |
| (IARC) carcinogen classification | 1 (Vol. Sup 7, 54, 71, 97, 100F) 2012 |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| overview | 1,3-butadiene is an important petrochemical raw material and has a wide range of applications in the fields of synthetic rubber and synthetic resin. In the synthetic rubber industry, butadiene consumption accounts for 80% of the total global butadiene consumption. Nowadays, there are two main production methods for butadiene: ① butane butene dehydrogenation method; ② ethylene by-product extraction method. But these two methods rely heavily on the utilization of oil resources. In the 1940s and 1950s, the route of producing butadiene from ethanol as raw material occupied a very important position. The main reason was that in the early stage of oil exploration, the two methods did not have any economic advantages. With the aggravation of environmental pollution and energy crisis, countries have begun to devote themselves to the catalytic research of butadiene production from bioethanol. |
| application | 1,3-butadiene (hereinafter referred to as butadiene) is an important basic organic raw material for petrochemical industry and has a wide range of industrial uses. Because it is a conjugated diene, it can undergo substitution, addition, cyclization, polymerization and copolymerization with a variety of compounds, etc., and can be used to synthesize a variety of organic chemical products. Among them, the synthetic rubber industry is the most important field for butadiene, and its consumption accounts for 80% of the total global butadiene consumption. It is mainly used for the synthesis of styrene butadiene rubber, butadiene rubber, neoprene rubber, nitrile rubber and polybutadiene rubber. Butadiene is also widely used in synthetic resins, such as ABS resin, K resin, MRS resin and thermoplastic elastomer SBS. |
| use | used as raw material for synthetic rubber, synthetic resin, synthetic fiber, plasticizer and latex paint butadiene is the main raw material for producing synthetic rubber (styrene butadiene rubber, butadiene rubber, nitrile rubber, neoprene rubber). With the development of styrene plastics, the use of styrene and butadiene copolymerization to produce a wide range of resins (such as ABS resin, SBS resin, BS resin, MBS resin), so that butadiene gradually occupies an important position in resin production. In addition, butadiene is also used to produce ethylene norbornene (the third monomer of ethylene propylene rubber), 1, 4-butanediol (engineering plastics), adiponitrile (nylon 66 monomer), sulfolane, anthraquinone, tetrahydrofuran, etc. Therefore, it is also an important basic chemical raw material. Butadiene also has many uses in the production of fine chemicals. Fine chemicals made from butadiene. There are mainly the following aspects. (1) Diels-Alder reaction occurs with electron-deficient diene compounds to prepare anthraquinone. Its derivatives are important dye intermediates, fungicides and pesticides. (2) Reaction with maleic anhydride (maleic anhydride for short), and then condensation to prepare tetrahydrophthalic anhydride, which can be used as curing agent and plasticizer for polyester resin and epoxy resin. Tetrahydrophthalic anhydride is oxidized by nitric acid to obtain butane tetracarboxylic acid, which is a raw material for making water-soluble paints. Similarly, tetrahydrophthalic anhydride is hydrogenated to obtain hexahydrophthalic anhydride, which can be used as a curing agent for epoxy resin. (3) It reacts with sulfur dioxide to generate cyclobutadiene sulfone, which is then prepared into an aqueous solution and hydrogenated in the presence of a skeleton nickel catalyst to prepare sulfolane, which is a selective solvent for aromatic extraction. The mixture of sulfolane and diisopropanolamine can be used for decarbon dioxide gas. (4) The linear polymerization of butadiene is very useful in industry. After linear dimerization, eight-carbon straight-chain olefins are obtained, and then aldehydeated and hydrogenated to obtain nonanol. It has important uses in the synthesis of fragrances, surfactants, and lubricating oil additives. Using cobalt complexes as catalysts, dimerization, trimerization, and tetramer are all raw materials for the synthesis of higher alcohols and macrocyclic musk. Soluble in alcohol and ether, also soluble in acetone, benzene, dichloroethane, amyl acetate and furfural, copper acetate ammonia solution. Insoluble in water. |
| production method | the industrial production of butadiene includes synthesis of calcium carbide acetylene and acetaldehyde as raw materials, catalytic dehydrogenation of butene, one-step dehydrogenation of n-butane, extraction of C4 by-product from ethylene plant, etc. The production of butadiene is the most economical by-product C4 extraction method in the ethylene plant. The proportion of butadiene produced by this is also increasing in various countries and regions. The proportion of butadiene produced by dehydrogenation of butane and butene has declined, and the plant for the production of butadiene by ethanol is gradually shut down. |
| category | harmful gases |
| toxicity classification | poisoning |
| acute toxicity | oral-rat LD50: 5480 mg/kg; Oral-mouse LD50: 3210 mg/kg |
| explosive hazard characteristics | open flame mixed with air, explosive when heated |
| flammability hazard characteristics | open flame, heated and combustible; combustion produces stimulating smoke |
| storage and transportation characteristics | warehouse ventilation and low temperature drying; light loading and light unloading; separate from combustion-supporting gas cylinders such as oxygen and air |
| fire extinguishing agent | mist water, carbon dioxide |
| occupational standard | TWA 22 mg/m3; STEL 33 mg/m3 |
| auto-ignition temperature | 788 °F |
| DOT Classification | 2.1 (Flammable gas) |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
| immediate life-threatening and health concentration | 2,000 ppm (10% LEL) |
Last Update：2024-04-19 11:08:40
1,3-BUTADIENE - Nature
Open Data Verified Data
c-c of the intramolecular single bond rotations of butadiene are divided into cis and trans configurations. Molecular stability in the trans configuration. This product is a colorless gas with weak fragrance, easy to liquefy. Form an explosive mixture with air, and the explosive limit is 2% to 11.5% (volume). Soluble in alcohol and ether, but also soluble in acetone, benzene, dichloroethane, amyl acetate and furfural, copper acetate ammonia solution. Insoluble in water. Polymerization is facilitated in the presence of oxygen.
Last Update：2024-01-02 23:10:35
1,3-BUTADIENE - Preparation Method
Open Data Verified Data
ethanol method
with ethanol as raw material, with magnesium oxide silica as the main catalyst, adding active additives, in 360-370 deg C, catalytic dehydrogenation and dehydration, the formation of butadiene.
extraction method
The C4 fraction of the by-product of the ethylene cracking unit is extracted by solvent extraction. According to the different solvents used, it can be divided into acetonitrile extraction method and N,N-= methyl formamide extraction method.
- acetonitrile extraction method using acetonitrile as extraction agent. The by-product C4 fraction of the ethylene cracking unit is sent to the butadiene extractive distillation column, acetonitrile is added at the top, butene and a small amount of butane are discharged from the top of the column; Butadiene, alkynes and acetonitrile enter the first desorption column, and acetonitrile is desorbed, and returned to the extractive distillation column. The butadiene and the alkyne enter the second extraction column, acetonitrile is added at the top of the column, and the butadiene comes out from the top of the column, enters the water washing column, and is then subjected to distillation dehydration to obtain polymerization grade butadiene.
- N,N-= methylformamide extraction method N,N-dimethylformamide was used as an extractant. Q fraction secondary extraction, secondary distillation, preparation of qualified butadiene products. The first extraction removes impurities insoluble in N,N-dimethylformamide than butadiene, such as butene and butane; The second extraction removes impurities soluble in N,N-methylformamide than butadiene, such as vinyl acetylene. The first distillation to remove lighter than butadiene components, such as methyl acetylene; The second distillation to remove heavier than butadiene components, such as CIS 2 butene, 1,2-butadiene, c5 fraction and high boiling point, finally 99. More than 5% of 1,3 A butadiene product.
Last Update：2022-01-01 10:13:37
1,3-BUTADIENE - Use
Open Data Verified Data
in terms of synthetic rubber, for the production of styrene-butadiene rubber, cis-Polybutadiene Rubber, Ethylene-Propylene Rubber, Nitrile Rubber, Chloroprene Rubber, styrene-butadiene latex; In terms of synthetic resin, for the production of ABS, BS, SBS, MBS, epoxidized polybutadiene resin, liquid butadiene oligomer, etc.; In organic chemical production, for the synthesis of sulfolane, 1, 4-butanediol, adiponitrile, synthetic anthraquinone, 1, 4-hexadiene, cyclooctadiene, cyclododecatriene, and the like.
Last Update：2022-01-01 10:13:38
1,3-BUTADIENE - Safety
Open Data Verified Data
This product is less toxic, and its toxicity is similar to ethylene, but it has strong stimulation to skin and mucosa, and has anesthetic effect at high concentration. Animals inhaled 0, 67 "concentrations of butadiene for 7.5 hours per day for 8 months, with few exceptions, generally without prejudice to growth and health. The maximum allowable concentration in the workplace is 2200mg/m3. Liquid butadiene due to low temperature can cause frostbite. Production equipment should be sealed to prevent run, run, drip and leak. Fire and heat protection. The butadiene is readily polymerized during storage and peroxides are formed primarily due to the presence of air in the vessel. The method to avoid is to ensure that the container is clean and dry, and inert gas replacement and nitrogen sealing. During long-term storage and transportation, in order to prevent its automatic polymerization, it is necessary to consider adding a certain amount of polymerization inhibitor. The butadiene to which the polymerization inhibitor is added must be subjected to acid washing (inorganic acid) to remove the polymerization inhibitor before use.
Last Update：2022-01-01 10:13:39
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