hex-2-yne

• ChemBase编号: 89892
• 分子式: C6H10
• 平均质量: 82.1436
• 单一同位素质量: 82.07825032
• SMILES: CCCC#CC
• Canonical SMILES: CCCC#CC
• InChI: InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3
• InChIKey: MELUCTCJOARQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hex-2-yne
• IUPAC传统名: 2-hexyne
• 别名: 2-己炔; 2-已炔; 2-Hexyne; 2-Hexyne

登记号

• CAS号: 764-35-2
• EC号: 212-117-6
• MDL号: MFCD00009470
• Beilstein号: 1731542
• PubChem SID: 24857687; 162076747
• PubChem CID: 33629

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.7158446
• LogD (pH = 7.4): 2.7158446
• Log P: 2.7158446
• 摩尔折射率: 28.7696 cm^3
• 极化性: 10.717774 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -90°C
• 沸点: 84-85 °C(lit.); 84-85°C; 84-86°C
• 闪点: -10°C(14°F); -11 °C; 12.2 °F
• 密度: 0.731 g/mL at 25 °C(lit.); 0.736
• 折射率: 1.4140; n20/D 1.414; n20/D 1.414(lit.)

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); X
• 联合国危险货物编号: 3295; UN3295
• 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): 2; II
• 危险公开号: 11; 11-36/37/38-65; R:10
• 安全公开号: 3-16-36; 9-16-26-29-33-37-62; S:9-16-29
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H225; H225-H304-H315-H319-H335
• GHS警示性声明: P210; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• 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 3295 3/PG 2

产品相关信息

• 纯度: ≥98.0% (GC); 98+%; 99%
• 级别: purum
• 线性分子式: CH3CH2CH2C≡CCH3

详细说明

MP Biomedicals - 05204687

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 293911

包装
5, 25 g in glass bottle

参考文献

• 2-Alkynes are metallated almost exclusively at the terminal position by t-BuLi + TMEDA in ether. Subsequent reaction with, e.g. TMS chloride gives propargylic silanes: Synthesis, 111 (1984).
• On heating under pressure with norbornene and CO in the presence of Dodecacarbonyltriruthenium, 10507, alkynes undergo aromatization to give condensed hydroquinones: Organometallics, 17, 766 (1998):