3D Mol Similar

1-BUTENE

: Iupac Name：but-1-ene; CAS No.: 106-98-9; Molecular Weight：56.10632; Modify Date.: 2022-11-29 10:57; Introduction:
1-BUTENE, with the chemical formula C4H8 and CAS registry number 106-98-9, is a compound known for its applications in various industries. This colorless gas, also referred to as alpha-Butylene, is characterized by its double bond between the first and second carbon atoms. It is commonly used as a starting material in the production of polymers, such as polyethylene and polypropylene. 1-BUTENE is also used as a fuel and as a solvent in various chemical processes. It is important to handle this compound with caution, as it is flammable and can cause irritation to the respiratory system. Overall, 1-BUTENE plays a crucial role in the manufacturing of various products and serves as a building block for many chemical reactions.
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1. Names and Identifiers

: 1.1 Name; 1-BUTENE; 1.2 Synonyms; 1-butenepressuretinwith250ml(net~145g) 1-BUTYLENE 1-C4H8 1-N-BUTENE alpha-Butene alpha-Butylene But-1-ene Butene Butene-1 Butylene -Butylene EINECS 203-449-2 MFCD00009383 n-Buten-1 N-BUTENE n-Butylene UNII-LY001N554L α-butylene; View all

1.3 CAS No.: 106-98-9

1.4 CID: 7844

1.5 EINECS(EC#): 203-449-2

1.6 Molecular Formula: C4H8 (isomer)

1.7 Inchi: InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3

1.8 InChIkey: VXNZUUAINFGPBY-UHFFFAOYSA-N

1.9 Canonical Smiles: CCC=C

1.10 Isomers Smiles: CCC=C

2. Properties

2.1 Density: 0.625

2.1 Melting point: ?185 °C(lit.)

2.1 Boiling point: ?6.3 °C(lit.)

2.1 Refractive index: 1.3962

2.1 Flash Point: -80℃

2.2 Precise Quality: 56.06260

2.2 PSA: 0.00000

2.2 logP: 1.58240

2.2 VaporDensity: 1.93 (vs air)

2.3 Appearance: gas

2.4 Atmospheric OH Rate Constant: 3.14e-11 cm3/molecule*sec

2.5 Autoignition Temperature: 723 °F (NTP, 1992)

2.6 Chemical Properties: 1-Butene is a colorless, extremely flammable liquefi ed gas with an aromatic odor. It is insol uble in water and is an isomer of butane. It is highly flammable and readily forms explo sive mixtures with air. 1-Butene of high purity is made by cracking naphtha and separating it from other products by an extra-high purity distillation column. However, 1-butene is incompatible with metal salts, fl uorine, nitrogen oxides, boron trifl uoride, halogen acids, halogens, and strong oxidizing agents. It is an important organic compound in the produc tion of several industrial materials, i.e., linear low density polyethylene (LLDPE), a more fl exible and resilient polyethylene, a range of polypropylene resins, and in the production of polybutene, butylene oxide and in the C4 solvents, secondary butyl alcohol (SBA) and methyl ethyl ketone (MEK). The vapor of 1-butene is heavier than air and may travel long distances to an ignition source and fl ash back.

2.7 Color/Form: Colorless
Gas
Colorless gas

2.8 Decomposition: When heated to decomposition it emits acrid smoke and fumes.

2.9 Heat of Combustion: -2719.1 kJ/mol at constant pressure and temp

2.10 Heat of Vaporization: 20.31 kJ/mol at 298.15 K

2.11 HenrysLawConstant: 0.23 atm-m3/mole

2.12 Odor: Slightly aromatic odor

2.13 Odor Threshold: 69 ppb

2.14 pKa: >14 (Schwarzenbach et al., 1993)

2.15 Water Solubility: Solubility in water: none

2.16 Spectral Properties: MAX ABSORPTION (GAS): 162 NM SHOULDER (LOG E= 4.0); 175 NM (LOG E= 4.2); 187 NM (LOG E= 4.1)
IR: 7857 (Sadtler Research Laboratories Prism Collection)
NMR: 24 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
Index of refraction: 1.3962 at 20 deg C/D

2.17 Stability: Stable

2.18 StorageTemp: 0-10°C

2.19 Surface Tension: 0.0121 dyn/cm at 298.15 K

3. Use and Manufacturing

3.1 Definition: ChEBI: A butene with unsaturation at position 1.

3.2 General Description: Colorless gas.

3.3 Methods of Manufacturing: In the cracking of petroleum fraction naphtha, the content of 1-butene in the C4 component obtained by the tube furnace cracking method and the steam cracking method reaches about 35%, and 1-butene can be obtained by separating the C4 fraction.

3.4 Polymerization: The substance may polymerize.

3.5 Produe Method: Most butenes are produced in the cracking process in refineries along with other C-4 fractions such as the butanes. Butenes are separated from other compounds and each other by several methods. Isobutene is separated from normal butanes by absorption in a sulfuric acid solution. Normal butenes can be separated from butanes by fractionation. The close boiling points of butanes and butenes make straight fractional distillation an inadequate separation method, but extractive distillation can be used. Butenes can also be prepared from the dehydrogenation (elimination of hydrogen) of butane.

3.6 Usage: Butenes are used extensively in gasoline production to produce high-octane gasoline compounds.Another large use of normal butenes in the petrochemical industry is in the production of 1,3-butadiene. Butene is used in the plastics industry to make both homopolymers and copolymers. Another use of 1-butene is in the production of solvents containing four carbons such as secondary butyl alcohol and methyl ethyl ketone (MEK).

4. Safety and Handling

4.1 Symbol: GHS02;GHS04;

4.1 Hazard Codes: F+

4.1 Signal Word: DANGER

4.1 Risk Statements: R12

4.1 Safety Statements: 9-16-33

4.1 Packing Group: O52

4.1 Octanol/Water Partition Coefficient: log Kow= 2.40

4.2 Fire Hazard: 1-BUTENE is flammable. Vapor is heavier than air and may travel long distances to an ignition source and flash back.

4.3 Other Preventative Measures: GOOD VENTILATION WILL PREVENT FORMATION OF HARMFUL CONCN OF ... VAPORS IN WORKPLACES. /HYDROCARBONS, ALIPHATIC/
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

4.4 Hazard Class: 2.1

4.4 Hazard Declaration: H220; H280

4.4 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.5 DOT Emergency Guidelines: /GUIDE 115: GASES - FLAMMABLE (INCLUDING REFRIGERATED LIQUIDS)/ Fire or Explosion: EXTREMELY FLAMMABLE. Will be easily ignited by heat, sparks or flames. Will form explosive mixtures with air. Vapors from liquefied gas are initially heavier than air and spread along ground. ... Vapors may travel to source of ignition and flash back. Cylinders exposed to fire may vent and release flammable gas through pressure relief devices. Containers may explode when heated. Ruptured cylinders may rocket.
/GUIDE 115: GASES - FLAMMABLE (INCLUDING REFRIGERATED LIQUIDS)/ Health: Vapors may cause dizziness or asphyxiation without warning. Some may be irritating if inhaled at high concentrations. Contact with gas or liquefied gas may cause burns, severe injury and/or frostbite. Fire may produce irritating and/or toxic gases.
/GUIDE 115: GASES - FLAMMABLE (INCLUDING REFRIGERATED LIQUIDS)/ Public Safety: CALL Emergency Response Telephone Number. ... As an immediate precautionary measure, isolate spill or leak area for at least 100 meters (330 feet ) in all directions. Keep unauthorized personnel away. Stay upwind. Many gases are heavier than air and will spread along ground and collect in low or confined areas (sewers, basements, tanks). Keep out of low areas.
/GUIDE 115: GASES - FLAMMABLE (INCLUDING REFRIGERATED LIQUIDS)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection. Always wear thermal protective clothing when handling refrigerated/cryogenic liquids.
/GUIDE 115: GASES - FLAMMABLE (INCLUDING REFRIGERATED LIQUIDS)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 800 meters (1/2 mile). Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 1600 meters (1 mile) in all directions; also, consider initial evacuation for 1600 meters (1 mile) in all directions.
/GUIDE 115: GASES - FLAMMABLE (INCLUDING REFRIGERATED LIQUIDS)/ Fire: DO NOT EXTINGUISH A LEAKING GAS FIRE UNLESS LEAK CAN BE STOPPED. ... Small fires: Dry chemical or CO2. Large fires: Water spray or fog. Move containers from fire area if you can do it without risk. Fire involving tanks: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Do not direct water at source of leak or safety devices; icing may occur. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn.
/GUIDE 115: GASES - FLAMMABLE (INCLUDING REFRIGERATED LIQUIDS)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. If possible, turn leaking containers so that gas escapes rather than liquid. Use water spray to reduce vapors or divert vapor cloud drift. Avoid allowing water runoff to contact spilled material. Do not direct water at spill or source of leak. Prevent spreading of vapors through sewers, ventilation systems and confined areas. Isolate area until gas has dispersed. CAUTION: When in contact with refrigerated/cryogenic liquids, many materials become brittle and are likely to break without warning.
/GUIDE 115: GASES - FLAMMABLE (INCLUDING REFRIGERATED LIQUIDS)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. Clothing frozen to the skin should be thawed before being removed. In case of contact with liquefied gas, thaw frosted parts with lukewarm water. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Keep victim warm and quiet. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.; View all

4.6 RIDADR: UN 1012 2

4.6 Fire Fighting Procedures: FIRE PREVENTION: TO REDUCE THE LIKELIHOOD OF ACCIDENTAL LEAKAGE ... RESERVE VALVES & AUTOMATIC CLOSURE DEVICES SHOULD BE PROVIDED ... SOURCES OF IGNITION SHOULD BE PREVENTED & FIRE-FIGHTING EQUIPMENT SHOULD BE PROVIDED. /HYDROCARBONS, ALIPHATIC/

4.7 FirePotential: ... Flammable gas.
Very dangerous fire hazard when exposed to heat, flame, or oxidizers.

4.8 Caution Statement: P210, P377, P381, P403

4.8 Formulations/Preparations: Grades: Technical, 95%, CP 99%; Research 99.4%.

4.9 WGK Germany: -

4.9 Protective Equipment and Clothing: It ... is mildly irritating to the eye.

4.10 Reactivities and Incompatibilities: Mixtures with aluminum tetrahydroborate explode after an induction period.

4.11 Skin, Eye, and Respiratory Irritations: It ... is mildly irritating to the eye.

4.12 Safety: Hazard Codes:F+,F
Risk Statements:12
12:Extremely Flammable
Safety Statements:9-16-33
9:Keep container in a well-ventilated place
16:Keep away from sources of ignition - No smoking
33:Take precautionary measures against static discharges
RIDADR:UN 1012 2.1
WGK Germany:-
HazardClass:2.1
Hazard Note:Extremely Flammable

4.13 Specification: Safety Statements:9-16-33
9:Keep container in a well-ventilated place
16:Keep away from sources of ignition - No smoking
33:Take precautionary measures against static discharges

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Gases under pressure: Compressed gas

Flammable gases, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H220 Extremely flammable gas
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.
Response	P377 Leaking gas fire: Do not extinguish, unless leak can be stopped safely. P381 In case of leakage, eliminate all ignition sources.
Storage	P410+P403 Protect from sunlight. Store in a well-ventilated place. P403 Store in a well-ventilated place.
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

Mass spectrum (electron ionization)

UV/Visible spectrum

7. Synthesis Route

106-98-9Total: 457 Synthesis Route

71-36-3 61 Suppliers

106-98-9 47 Suppliers

107-01-7 17 Suppliers

Literatures:
Bulletin des Societes Chimiques Belges, , vol. 96, # 4 p. 281 - 292
Yield: ~6%

78-92-2 109 Suppliers

106-98-9 47 Suppliers

107-01-7 17 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 52, p. 1965 Journal of the American Chemical Society, , vol. 52, p. 1949,1953
Yield: ~%

78-86-4 54 Suppliers

106-98-9 47 Suppliers

107-01-7 17 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 54, p. 3339 US1975456 , ;
Yield: ~%

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8. Other Information

8.0 Merck: 14,1519

8.1 BRN: 1098262

8.2 Description: 1-Butene is a colourless, stable but polymerises exothermically, extremely flammable liquefied gas with an aromatic odour. It is insoluble in water and is one of the isomers of butane. 1-Butene readily forms explosive mixtures with air. It is incompatible with strong oxidising agents, halogens, halogen acids, metal salts, boron trifluoride, fluorine, and nitrogen oxides. 1-Butene of high purity is made by cracking naphtha and separating it from other products by an extra-high-purity distillation column. It is an important organic compound in the production of several industrial materials – for instance, linear low-density polyethylene (LLDPE), a more flexible and resilient polyethylene, and a range of polypropylene resins – and in the production of polybutene, butylene oxide, and the C4 solvents secondary butyl alcohol (SBA) and MEK. The vapour of 1-butene is heavier than air and may travel long distances to an ignition source and flash back.

8.3 Chemical Properties: 1-Butene is a colorless, extremely flammable liquefi ed gas with an aromatic odor. It is insol uble in water and is an isomer of butane. It is highly flammable and readily forms explo sive mixtures with air. 1-Butene of high purity is made by cracking naphtha and separating it from other products by an extra-high purity distillation column. However, 1-butene is incompatible with metal salts, fl uorine, nitrogen oxides, boron trifl uoride, halogen acids, halogens, and strong oxidizing agents. It is an important organic compound in the produc tion of several industrial materials, i.e., linear low density polyethylene (LLDPE), a more fl exible and resilient polyethylene, a range of polypropylene resins, and in the production of polybutene, butylene oxide and in the C4 solvents, secondary butyl alcohol (SBA) and methyl ethyl ketone (MEK). The vapor of 1-butene is heavier than air and may travel long distances to an ignition source and fl ash back.

8.4 Physical properties: Butenes or butylenes are hydrocarbon alkenes that exist as four different isomers. Each isomer is a flammable gas at normal room temperature and one atmosphere pressure, but their boiling points indicate that butenes can be condensed at low ambient temperatures and/or increase pressure similar to propane and butane. The “2” designation in the names indicates the position of the double bond. The cis and trans labels indicate geometric isomerism. Geometric isomers are molecules that have similar atoms and bonds but different spatial arrangement of atoms. The structures indicate that three of the butenes are normal butenes, n-butenes, but that methylpropene is branched. Methylpropene is also called isobutene or isobutylene. Isobutenes are more reactive than n-butenes, and reaction mechanisms involving isobutenes differ from those of normal butenes.

8.5 Uses: Butenes are used extensively in gasoline production to produce high-octane gasoline compounds.Another large use of normal butenes in the petrochemical industry is in the production of 1,3-butadiene. Butene is used in the plastics industry to make both homopolymers and copolymers. Another use of 1-butene is in the production of solvents containing four carbons such as secondary butyl alcohol and methyl ethyl ketone (MEK).

8.6 Production Methods: Most butenes are produced in the cracking process in refineries along with other C-4 fractions such as the butanes. Butenes are separated from other compounds and each other by several methods. Isobutene is separated from normal butanes by absorption in a sulfuric acid solution. Normal butenes can be separated from butanes by fractionation. The close boiling points of butanes and butenes make straight fractional distillation an inadequate separation method, but extractive distillation can be used. Butenes can also be prepared from the dehydrogenation (elimination of hydrogen) of butane.

8.7 Definition: ChEBI: A butene with unsaturation at position 1.

8.8 General Description: Colorless gas.

8.9 Air & Water Reactions: Highly flammable. Insoluble in water.

8.10 Reactivity Profile: The unsaturated aliphatic hydrocarbons, such as 1-BUTENE, are generally much more reactive than the alkanes. Strong oxidizers may react vigorously with them. Reducing agents can react exothermically to release gaseous hydrogen. In the presence of various catalysts (such as acids) or initiators, compounds in this class can undergo very exothermic addition polymerization reactions. May react with oxidizing materials. Aluminum borohydride reacts with alkenes and in the presence of oxygen, combustion is initiated even in the absence of moisture.

8.11 Health Hazard: Exposures to 1-butene cause the effects of an asphyxiant and/or an anesthetic (at high concentrations). Workers exposed to 1-butene develop eye irritation.

8.12 Fire Hazard: 1-BUTENE is flammable. Vapor is heavier than air and may travel long distances to an ignition source and flash back.

8.13 Source: In exhaust of gasoline-powered engines (1.8 vol % of total exhaust hydrocarbons) (quoted, Verschueren, 1983). Detected in California Phase II reformulated gasoline at a concentration of 170 mg/kg (Schauer et al., 2002).
Schauer et al. (2001) measured organic compound emission rates for volatile organic compounds, gas-phase semi-volatile organic compounds, and particle-phase organic compounds from the residential (fireplace) combustion of pine, oak, and eucalyptus. The gas-phase emission rate of 1-butene was 90.7 mg/kg of pine burned. Emission rates of 1-butene were not measured during the combustion of oak and eucalyptus.
Reported as an impurity (0.1 wt %) in 99.4 wt % trans-2-butene (Chevron Phillips, 2004).

8.14 Environmental fate: Biological. Biooxidation of 1-butene may occur yielding 3-buten-1-ol, which may oxidize to give 3-butenoic acid (Dugan, 1972). Washed cell suspensions of bacteria belonging to the genera Mycobacterium, Nocardia, Xanthobacter, and Pseudomonas and growing on selected alkenes metabolized 1-butene to 1,2-epoxybutane (Van Ginkel et al., 1987).
Photolytic. Products identified from the photoirradiation of 1-butene with nitrogen dioxide in air are epoxybutane, 2-butanone, propanal, ethanol, ethyl nitrate, carbon monoxide, carbon dioxide, methanol, and nitric acid (Takeuchi et al., 1983).
The following rate constants were reported for the reaction of 1-butene and OH radicals in the atmosphere: 1.0 x 10^-17 cm³/molecule?sec (Bufalini and Altshuller, 1965); 2.70 x 10^-11 cm³/molecule?sec (Atkinson et al., 1979); 3.14 x 10^-11 cm³/molecule?sec (Atkinson, 1990; Sablji? and Güsten, 1990). Reported photooxidation reaction rate constants for the reaction of 1-butene and ozone are 1.23 x 10^-17, 1.0 x 10^-17, 1.03 x 10^-17 cm³/molecule?sec (Adeniji et al., 1981). Based on the reaction of 1-butene and OH radicals gas phase, the atmospheric lifetime was estimated to be 5.5 h in summer sunlight.
Chemical/Physical. Complete combustion in air yields carbon dioxide and water. Incomplete combustion will generate carbon monoxide.
Hydrolysis in water is not expected to be signicant because 1-butene is very volatile.; View all

8.15 Precautions: When working with 1-butene, occupational workers should wear proper protectives, preferably a NIOSH-approved full-face positive pressure supplied-air respirator or a self contained breathing apparatus (SCBA). Workers should not wear contact lenses.

8.16 Storage features: Fireproof. Cool. Ventilation along the floor.

9. Computational chemical data

Molecular Weight: 56.10632g/mol
Molecular Formula: C₄H₈
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 56.062600255
Monoisotopic Mass: 56.062600255
Complexity: 14
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 4
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAgAAAIAAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

Is 1-BUTENE a Highly Flammable Gas? How Does it Affect Our Health? Mar 08 2023
1-BUTENE is a highly flammable and compressible gas that is difficult to dissolve in water but easily soluble in alcohols, ethers, and other organic solvents. It is heavier than air and can flow along..
What is 1-Butene and its Applications? Aug 03 2021
1-Butene, also known as 1-BUTENE, is an organic compound with the structural formula CH3CH2CH=CH2. It is a highly flammable and compressible gas. While 1-Butene is insoluble in water, it is soluble in..
Can 1-BUTENE Isomerization Solve the Shortage of Isobutene? May 24 2021
Isobutene is a highly valuable compound and an important raw material for manufacturing other compounds. Currently, the resources of isobutene are far from meeting the demands of economic development...

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106-98-9 1-BUTENE