3-methylbutan-2-ol-1-d1 | 84599-48-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-methylbutan-2-ol-1-d1
• 英文别名: 1-deuterio-3-methylbutan-2-ol
• CAS: 84599-48-4
• 化学式: C₅H₁₂O
• 分子量: 89.1417
• InChiKey: MXLMTQWGSQIYOW-WFVSFCRTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.02
• 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：
  1.0
• 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：

  1-chloro-3-methylbutan-2-one 在 sodium tetrahydroborate 、 正丁基锂 、 重水 、 碳酸氢钠 、 naphthalen-1-yl-lithium 作用下， 以 乙醇 、 水 为溶剂， 反应 1.0h， 生成 3-methylbutan-2-ol-1-d1
  参考文献：
  名称：

  Barluenga, Jose; Florez, Josefa; Yus, Miguel, Journal of the Chemical Society. Perkin transactions I, 1983, # 12, p. 3019 - 3026

  摘要：

  DOI：

文献信息

• β-Substituted organolithium compounds; direct preparation and reactivity
  作者：José Barluenga、Josefa Flórez、Miguel Yus

  DOI：10.1039/c39820001153

  日期：——

  Very reactive organolithium compounds bearing an alkoxide function at the β-position with respect to the metal are obtained by direct metallation with lithium naphthalenide at low temperature of the corresponding lithium chlorhydrin salt; the reaction of these dianions with different electrophilic agents leads to the corresponding mono- and bi-functionalized compounds.

  通过在较低的温度下用萘二甲酸锂直接金属化相应的氯代醇锂盐，可以得到在金属的β位上具有醇盐功能的反应性极强的有机锂化合物。这些二价阴离子与不同的亲电试剂反应会生成相应的单官能和双官能化合物。
• Intermediate ion structures in the fragmentation of metastable 3-methylbutan-2-ol radical cations
  作者：M. George、John L. Holmes

  DOI：10.1002/oms.1210251108

  日期：1990.11

  AbstractIonized 3‐methylbutan‐2‐ol displays four low‐energy fragmentations, loss of CH3· and C3H7· and loss of CH4 and C3H8, the latter pair being produced by metastable ion decompositions. The electron‐impact, metastable‐ion and collision‐induced dissociation mass spectra of 13C and 2H‐labelled isotopomers have been recorded, together with appearance energy measurements. It was found that the fast (ion source) losses of CH3· and C3H7· involved only simple bond cleavages between C(1) and C(2) and between C(2) and C(3), respectively, and without any positional interchange of isotopes. The loss of C3H8 produces ionized vinyl alcohol containing only C(l) and C(2). The H atoms involved are only those attached to C(1) and C(3). In deuterium‐labelled analogues, the deuterium is preferentially located in the propane, e.g. metastable CD3CH(OH)CH(CH3)2 yields predominantly C3H6D2. On the basis of all the observations, it is proposed that low‐energy molecular ions can form a stable proton‐bridged molecule‐radical complex, , and that this key intermediate is responsible for the isotope distribution in propane loss and also for the relatively low importance of the lowest energy dissociation, the simple C(1)C(2) bond cleavage.
• BARLUENGA, J.;FOREZ, J.;YUS, M., J. CHEM. SOC. PERKIN TRANS., 1983, N 12, 3019-3026
  作者：BARLUENGA, J.、FOREZ, J.、YUS, M.

  DOI：——

  日期：——