2-methylhepta-2,3-diene | 126750-33-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-methylhepta-2,3-diene
• CAS: 126750-33-2
• 化学式: C₅H₈O
• 分子量: 85.11
• InChiKey: WHQNQGMPXBYFSM-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.71
• 重原子数：
  6.0
• 可旋转键数：
  2.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  (E)-2-penten-4-yn-1-ol 在 lithium aluminium tetrahydride 、 重水 作用下， 生成 2-methylhepta-2,3-diene
  参考文献：
  名称：

  Electron impact induced fragmentation of β-allenic and γ-acetylenic alcohols

  摘要：

  AbstractThe main fragmentation pathway of ionized hydroxyallenes (1) consists of a methyl loss. Extensive deuterium‐labelling experiments indicate that the terminal allenic carbon is implied in this fragmentation. Collisional activation spectra indicate a propenyl‐acylium structure (a) for these [M – CH3]+ ions which can originate from a 1,4‐hydroxyl migration followed by hydrogen rearrangements. Isomeric hydroxyacetylenes (2) behave similarly, also giving rise, by methyl loss, to acylium ions a. It is proposed that 2+ ˙ is irreversibly isomerized into 1+ ˙ by a 1,3‐hydrogen transfer ‘catalysed’ by the hydroxy group. The proposed internal proton‐bound complex justifies also the easier loss of water from 2+˙. Ethyl loss is also a prominent fragmentation for the hydroxyallene and hydroxy‐acetylene homologues.

  DOI：

  10.1002/oms.1210241011

文献信息

• Synthesis of Marasin and 9-Me-Marasin, (Nona- and Deca-6,8-diyne-3,4-dienol).
  作者：Wim de Graaf、Alike Smits、Jaap Boersma、Gerard van Koten、Wiel P.M. Hoekstra

  DOI：10.1016/s0040-4020(01)90110-3

  日期：1988.1