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Merck
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文件

295035

Sigma-Aldrich

1,3-丁二烯

≥99%

别名:

Bivinyl, Vinylethylene, alpha,gamma-Butadiene

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About This Item

线性分子式:
CH2=CHCH=CH2
CAS号:
106-99-0
分子量:
54.09
Beilstein:
605258
EC號碼:
203-450-8
MDL號碼:
MFCD00008659
分類程式碼代碼:
12142100
PubChem物質ID:
24857754
NACRES:
NA.22

蒸汽密度

1.9 (15 °C, vs air)

品質等級

100

蒸汽壓力

1863 mmHg ( 21 °C)

化驗

≥99%

自燃溫度

788 °F

包含

p-tert-butylcatechol as inhibitor

expl. lim.

12 %

bp

−4.5 °C (lit.)

mp

−109 °C (lit.)

溶解度

water: soluble 0.5 g/L at 20 °C

密度

0.62 g/mL at 20 °C (lit.)

儲存溫度

2-8°C

SMILES 字串

C=CC=C

InChI

1S/C4H6/c1-3-4-2/h3-4H,1-2H2

InChI 密鑰

KAKZBPTYRLMSJV-UHFFFAOYSA-N

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一般說明

1,3-Butadiene (BD) is a simplest conjugated diene. It is a colorless gas that turns to liquid easily. The vapor phase conversion of ethanol in the presence of Cr-Ba/MCM-41 (mesoporous silica molecular sieve) catalyst reported a yield of 25% of BD. It is also formed as a coproduct of ethylene production. Mechanism of Diels-Alder reaction of 1,3-butadiene with ethylene has been investigated.
May contain up to 4% dimer impurity.

應用

1,3-Butadiene can undergo a four-component coupling reaction with aryl Grignard reagents, and alkyl fluorides in the presence of nickel catalyst to form 1,6-octadiene carbon compound substituted with alkyl and aryl groups at the 3- and 8-positions.
1,3-Butadiene is a useful diene for Diels Alder reaction.
It may be used in the synthesis of the following:
  • 1-Silyl-substituted 1,3-butadienes, by [RuHCl(CO)(PCy3)2]-catalyzed silylative coupling of terminal (E)-1,3-dienes with vinylsilanes.
  • Synthetic rubber and thermoplastic resins.
  • Disilylated dimers by reacting with chlorosilanes.
  • Octa-2,7-dien-1-ol via palladium catalyzed-hydrodimerization.

生化／生理作用

1,3-Butadiene has been reported to induce hemangiosarcomas of the heart, malignant lymphomas, alveolar-bronchiolar neoplasms, squamous cell neoplasms of the forestomach in males and female mice. It also induced acinar cell carcinomas of the mammary gland, granulosa cell neoplasms of the ovary, and hepatocellular neoplasms in female mice. Carcinogenicity induced by inhaled 1,3-butadiene has been investigated in C57BL/6 x C3H F1 mice.
环境致癌物。可诱导小鼠的心脏血管肉瘤。

包裝

Supplied in a Sure/Pac™ cylinder and has a brass needle valve with a male 1/4" NPTF outlet thread installed. Before using the cylinder, ensure that the valve is closed, then remove the galvanized steel hex cap that seals the outlet valve.

Compatible with the following:

法律資訊

Aldrich is a registered trademark of Sigma-Aldrich Co. LLC
Sure/Pac is a trademark of Sigma-Aldrich Co. LLC

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訊號詞

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危險聲明

H220,H280,H340

危險分類

Flam. Gas 1A - Muta. 1B - Press. Gas Liquefied gas

儲存類別代碼

2A - Gases

水污染物質分類（WGK）

WGK 3

閃點（°F）

-104.8 °F - closed cup

閃點（°C）

-76 °C - closed cup

個人防護裝備

Eyeshields, Faceshields, Gloves, multi-purpose combination respirator cartridge (US)

分析证书(COA)

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Useful diene for the Diels-Alder reaction.
Danishefsky S and Kitahara T.
Journal of the American Chemical Society, 96(25), 7807-7808 (1974)
Selective catalytic hydrodimerization of 1, 3-butadiene by palladium compounds dissolved in ionic liquids.
Dullius JEL, et al.
Organometallics, 17(5), 815-819 (1998)
J E Huff et al.
Science (New York, N.Y.), 227(4686), 548-549 (1985-02-01)
Groups of 50 male and 50 female B6C3F1 mice were exposed 6 hours per day, 5 days per week, for 60 to 61 weeks to air containing 0, 625, or 1250 parts per million 1,3-butadiene. These concentrations are somewhat below
Nickel-catalyzed coupling reaction of alkyl halides with aryl Grignard reagents in the presence of 1, 3-butadiene: Mechanistic studies of four-component coupling and competing cross-coupling reactions.
Iwasaki T, et al.
Chemical Science (2018)
Carcinogenicity of 1,3-butadiene in C57BL/6 x C3H F1 mice at low exposure concentrations.
Melnick RL, et al.
Cancer Research, 50, 6592- 6599 (1990)
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Diels–Alder Reaction

The Diels–Alder reaction is the reaction between a conjugated diene and an alkene (dienophile) to form unsaturated six-membered rings. It is also referred to as a cycloaddition.

相关内容

Diels–Alder Reaction

The Diels–Alder reaction is the reaction between a conjugated diene and an alkene (dienophile) to form unsaturated six-membered rings. Since the reaction involves the formation of a cyclic product via a cyclic transition state, it is also referred to as a "cycloaddition".

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