buta-1,3-dien-1-yl acetate

• ChemBase编号: 149702
• 分子式: C6H8O2
• 平均质量: 112.12652
• 单一同位素质量: 112.0524295
• SMILES: CC(=O)O/C=C/C=C
• Canonical SMILES: CC(=O)O/C=C/C=C
• InChI: InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3
• InChIKey: NMQQBXHZBNUXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: buta-1,3-dien-1-yl acetate; (1E)-buta-1,3-dien-1-yl acetate
• IUPAC传统名: 1,3-butadien-1-ol, acetate; (1E)-buta-1,3-dien-1-yl acetate
• 别名: 1-乙酰氧基-1,3-丁二烯; 1-乙酰氧基-1,3-丁二烯, 顺式 + 反式; 1,3-Butadienyl acetate; 1-Acetoxy-1,3-butadiene; Crotonaldehyde enol acetate; 1,3-Butadienylacetate; 1-Acetoxy-1,3-butadiene, cis + trans

登记号

• CAS号: 1515-76-0
• EC号: 216-159-6
• MDL号: MFCD00008714
• Beilstein号: 1743394
• PubChem SID: 162243864; 24853196
• PubChem CID: 5363433

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.9544384
• LogD (pH = 7.4): 0.9544384
• Log P: 0.9544384
• 摩尔折射率: 31.4236 cm^3
• 极化性: 12.063753 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 51-52°C/30mm; 60-61 °C/40 mmHg(lit.)
• 闪点: 33 °C; 33°C(91°F); 91.4 °F
• 密度: 0.945; 0.945 g/mL at 25 °C(lit.)
• 折射率: 1.4690; n20/D 1.469(lit.)
• 蒸汽压: 40 mmHg ( 60 °C)

安全信息

• RTECS编号: EJ1225000
• 欧盟危险性物质标志: 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1992; UN1992
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-21/22-36/37/38; 10-22-24-36/37/38
• 安全公开号: 20-23-26-27-36/37/39-45; 26-36/37
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS06
• GHS警示词: Danger
• GHS危险声明: H226-H302-H311-H315-H319-H335; H311-H302-H315-H319-H335-H226
• GHS警示性声明: P210-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338-P312
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: 90+%, stab. with 0.1% 4-tert-butylcatechol
• 其他组分: 0.1% p-tert-butylcatechol as stabilizer
• 线性分子式: CH2=CHCH=CHOCOCH3

详细说明

Sigma Aldrich - 220868

包装
10 g in glass bottle
Application
Diels-Alder diene for reaction:
• With dienophiles such as maleimides,1 a juglone,2 a butyne-1,4-dione,3 and methyl 2-(4-methylphenyl)-2H-azirine-3-carboxylate4
• Via visible light photocatalysis5Reactant involved in intermolecular oxa-Pictet-Spengler cyclization6

参考文献

• Undergoes regiospecific cycloadditions with a variety of electron-deficient dienophiles: J. Am. Chem. Soc.,84, 4591 (1962); 100, 313 (1978); J. Org. Chem., 44, 4299 (1979); Tetrahedron Lett.,353, 2289, 4023 (1978).