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1,2-Butadiene

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Name

1,2-Butadiene

EINECS 209-674-2
CAS No. 590-19-2 Density 0.612 g/cm3
PSA 0.00000 LogP 1.34740
Solubility Soluble in ethanol, ether and benzene, insoluble in water Melting Point -136.2oC
Formula C4H6 Boiling Point 10.7 °C at 760 mmHg
Molecular Weight 54.0916 Flash Point N/A
Transport Information UN 2037 2.1 Appearance colorless gas
Safety 16-23-24/25 Risk Codes 12
Molecular Structure Molecular Structure of 590-19-2 (1,2-Butadiene) Hazard Symbols HighlyF+
Synonyms

1-Methylallene;Allene, methyl-;Butadiene-1,2;Methylallene;

Article Data 92

1,2-Butadiene Synthetic route

41998-65-6

3-methylpent-4-yn-2-ol

590-19-2

2,3-dimethylbutene

Conditions
ConditionsYield
at 660℃; under 0.001 Torr;98%
3100-04-7

Methylcyclopropen

A

503-17-3

dimethylacetylene

B

590-19-2

2,3-dimethylbutene

C

106-99-0

buta-1,3-diene

Conditions
ConditionsYield
With sulphur hexafluoride at 230.2℃; under 20.5 Torr; for 1.5h; Product distribution; Rate constant; Kinetics; var. time, var. pressure;A 91.31%
B 1.84%
C 6.85%
Product distribution; Quantum yield; Irradiation;
In gas under 0.1 - 6 Torr; Mechanism; Product distribution; Irradiation;
21020-24-6

3-chloro-but-1-yne

590-19-2

2,3-dimethylbutene

Conditions
ConditionsYield
61%
624-65-7

2-propynyl chloride

dimethyldiazene

A

107-00-6

but-1-yne

B

590-19-2

2,3-dimethylbutene

Conditions
ConditionsYield
at 20℃; under 50 Torr; Kinetics; radical cross-combination reaction; Photolysis;A 60%
B 40%
689-97-4

3-buten-1-yne

590-19-2

2,3-dimethylbutene

Conditions
ConditionsYield
With iron at 23 - 110℃; under 29420.3 Torr; Hydrogenation.in Gegenwart eines Polymerisationsinhibitors;
107-00-6

but-1-yne

590-19-2

2,3-dimethylbutene

Conditions
ConditionsYield
With cefaloridine at 280℃;
Cs-exchanged H(x)Cs30Na19(AlO2)54(SiO2)138 zeolite Ambient temperature;
107-00-6

but-1-yne

A

590-19-2

2,3-dimethylbutene

B

106-99-0

buta-1,3-diene

Conditions
ConditionsYield
at 275℃; Leiten ueber Floridin;
503-17-3

dimethylacetylene

50-59-9

cefaloridine

A

107-00-6

but-1-yne

B

590-19-2

2,3-dimethylbutene

Conditions
ConditionsYield
at 280℃;
503-17-3

dimethylacetylene

590-19-2

2,3-dimethylbutene

Conditions
ConditionsYield
With cefaloridine at 280℃;
513-35-9

2-methyl-but-2-ene

A

187737-37-7

propene

B

74-85-1

ethene

C

590-19-2

2,3-dimethylbutene

D

78-79-5

isoprene

Conditions
ConditionsYield
at 750℃; under 15 Torr;

1,2-Butadiene Specification

1,2-Butadiene is a colourless flammable gas at room temperature and atmospheric pressure with the formula C4H6. The IUPAC name of this chemical is buta-1,2-diene. It is soluble in ethanol, ether and benzene, insoluble in water.

Preparation: 1,2-Butadiene can be obtained by many methods. It can be extracted from a mixed butadiene stream using a distillation process. It also can be obtained by 3-methyl-pent-4-yn-2-ol. This reaction reacts at temperature of 66 °C and pressure of 0.001. The yield is 98%.

1,2-Butadiene can be obtained by 3-methyl-pent-4-yn-2-ol

Uses: 1,2-Butadiene is mainly used as feedstock in the manufacturing of synthetic elastomers. It probably has some anesthetic activity and can act as a simple asphyxiant. Moreover, it is also used in organic synthesis. For example: it can react with hexamethyl-disilane to get 2,3-bis-trimethylsilanyl-but-1-ene. This reaction needs reagent but-2-ene and catalytic agent Pd(PPh3)4 at temperature of 120 °C. The reaction time is 15 hours. The yield is 73%.

1,2-Butadiene can react with hexamethyl-disilane to get 2,3-bis-trimethylsilanyl-but-1-ene

Safty: 1,2-Butadiene is extremely flammable, so peole should keep it away from sources of ignition. As it is a chemical, people must not breathe vapour and avoid contact with skin and eyes. The product must be stored in air bottle in a cool place.

Other properties: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 18.6; (6)ACD/BCF (pH 7.4): 18.6; (7)ACD/KOC (pH 5.5): 282.07; (8)ACD/KOC (pH 7.4): 282.07; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.376; (14)Molar Refractivity: 20.28 cm3; (15)Molar Volume: 88.3 cm3; (16)Polarizability: 8.04×10-24 cm3; (17)Surface Tension: 6 dyne/cm; (18)Density: 0.612 g/cm3; (19)Flash Point: °C; (20)Enthalpy of Vaporization: 24.02 kJ/mol; (21)Boiling Point: 10.7 °C at 760 mmHg; (22)Vapour Pressure: 1260 mmHg at 25°C.

Structure Descriptors:
1. Smiles:C(=C=C)C
2. InChI:InChI=1/C4H6/c1-3-4-2/h4H,1H2,2H3

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