pent-3-en-1-yne

• ChemBase编号: 176275
• 分子式: C5H6
• 平均质量: 66.10114
• 单一同位素质量: 66.04695019
• SMILES: C(#C)/C=C/C
• Canonical SMILES: C/C=C/C#C
• InChI: InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3
• InChIKey: XAJOPMVSQIBJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pent-3-en-1-yne
• IUPAC传统名: pent-3-en-1-yne
• 别名: 2-Penten-4-yne; Propenylacetylene; 3-Penten-1-yne (Mixture of cis/trans)

登记号

• CAS号: 2206-23-7
• PubChem SID: 164232185
• PubChem CID: 638083

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.5174928
• LogD (pH = 7.4): 1.5174928
• Log P: 1.5174928
• 摩尔折射率: 24.3854 cm^3
• 极化性: 8.6436 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P227430

3-Penten-1-yne is used in the preparation of aliphatic and terminal alkynes.