octa-1,7-diene

• ChemBase编号: 111843
• 分子式: C8H14
• 平均质量: 110.19676
• 单一同位素质量: 110.10955045
• SMILES: C=CCCCCC=C
• Canonical SMILES: C=CCCCCC=C
• InChI: InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2
• InChIKey: XWJBRBSPAODJER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: octa-1,7-diene
• IUPAC传统名: 1,7-octadiene
• 别名: 1,7-辛二烯; 1,7-OCTADIENE; 1,7-Octadiene

登记号

• CAS号: 3710-30-3
• EC号: 223-054-9
• MDL号: MFCD00008668
• Beilstein号: 605288
• PubChem SID: 24886725; 162097250; 24897962
• PubChem CID: 19460

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.4122992
• LogD (pH = 7.4): 3.4122992
• Log P: 3.4122992
• 摩尔折射率: 38.6984 cm^3
• 极化性: 15.07101 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: <-70°C
• 沸点: 114-121 °C(lit.); 118-120°C
• 闪点: 10 °C; 5°C(41°F); 50 °F
• 密度: 0.735; 0.746 g/mL at 25 °C(lit.)
• 折射率: 1.4220; n20/D 1.422(lit.); n20/D 1.423

安全信息

• RTECS编号: RG5250000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2309; UN2309
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11-52/53-65
• 安全公开号: 16-61-62; 9-16-29-33-61-62
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H304-H402-H412; H225-H304-H412
• GHS警示性声明: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P273-P301 + P310-P331
• 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 2309 3/PG 2

产品相关信息

• 纯度: ≥97.0% (GC); 97%; 98%
• 级别: purum
• 其他组分: ~0.05% 4-tert-butylcatechol as stabilizer
• 线性分子式: CH2=CH(CH2)4CH=CH2

详细说明

MP Biomedicals - 05221300

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O2501

包装
5, 100 g in glass bottle
Application
1,7-Octadiene has been used in a study to assess the structure and reaction rate in olefin ring-closing metathesis of a series of simple dienes. 1 It has also been used in a study to investigate micropatterned surfaces prepared by plasma polymerization. 2
General description
1,7-Octadiene can serve as a crosslinker and source of ethylene for a variant of Mori’s conditions in CEYM-related reactions. 3