DL-2-甲基-d3-丁酸 | 95926-92-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: DL-2-甲基-d3-丁酸
• 英文名称: 2-methylbutanoic-d3 acid
• 英文别名: 2-<2H3>-Methylbutansaeure；2-(methyl-d3)butanoic acid；2-Methyl-(4.4.4-D3)Buttersaeure；2-Methyl-2H3-buttersaeure；2-trideuteriomethyl-butyric acid；2-(Trideuteriomethyl)butanoic acid
• CAS: 95926-92-4
• 化学式: C₅H₁₀O₂
• 分子量: 105.109
• InChiKey: WLAMNBDJUVNPJU-BMSJAHLVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  DL-2-甲基-d3-丁酸 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 反应 4.0h， 生成 2-(trideuteromethyl)butan-1-ol
  参考文献：
  名称：

  Biosynthesis of 2-Methylbutyl, 2-Methyl-2-butenyl, and 2-Methylbutanoate Esters in Red Delicious and Granny Smith Apples Using Deuterium-Labeled Substrates

  摘要：

  2-Methylbutanoate esters, especially ethyl 2-methylbutanoate, are key contributors to fruit aroma. The biosynthetic origins and interconversions of 2-methylbutyl and 2-methylbutanoate esters in Red Delicious and Granny Smith apples were determined by feeding deuterium-labeled substrates with GC-MS identification of the deuterated aroma volatiles produced. Deuterium-labeled isoleucine was fed to apple peel, and 2-methylbutanoic-d(3) acid, 2-methylbutanol-d(3), and ethyl 2-methylbutanoate-d(3) were fed as vapor to whole apples. An array of labeled 2-methylbutyl and 2-methylbutanoate esters was produced from each substrate with significant differences in products and product distributions between the two apple cultivars. Novel 2-methyl-(2E)-butenyl esters were identified as biosynthetic products in the aroma of Red Delicious but not Granny Smith apples.

  DOI：

  10.1021/jf9508209
• 作为产物：
  描述：

  ethyl 2-methyl-d 3-butyrate 在 sodium hydroxide 作用下， 反应 48.0h， 以100%的产率得到DL-2-甲基-d3-丁酸
  参考文献：
  名称：

  Biosynthesis of 2-Methylbutyl, 2-Methyl-2-butenyl, and 2-Methylbutanoate Esters in Red Delicious and Granny Smith Apples Using Deuterium-Labeled Substrates

  摘要：

  2-Methylbutanoate esters, especially ethyl 2-methylbutanoate, are key contributors to fruit aroma. The biosynthetic origins and interconversions of 2-methylbutyl and 2-methylbutanoate esters in Red Delicious and Granny Smith apples were determined by feeding deuterium-labeled substrates with GC-MS identification of the deuterated aroma volatiles produced. Deuterium-labeled isoleucine was fed to apple peel, and 2-methylbutanoic-d(3) acid, 2-methylbutanol-d(3), and ethyl 2-methylbutanoate-d(3) were fed as vapor to whole apples. An array of labeled 2-methylbutyl and 2-methylbutanoate esters was produced from each substrate with significant differences in products and product distributions between the two apple cultivars. Novel 2-methyl-(2E)-butenyl esters were identified as biosynthetic products in the aroma of Red Delicious but not Granny Smith apples.

  DOI：

  10.1021/jf9508209

文献信息

• [EN] COMPOUNDS AS MRGPRX2 ANTAGONISTS<br/>[FR] COMPOSÉS UTILISÉS EN TANT QU'ANTAGONISTES DE MRGPRX2
  申请人：BIOARDIS LLC

  公开号：WO2022111473A1

  公开（公告）日：2022-06-02

  Provided are compounds that are antagonists of MRGPRX2 and are useful in treating MRGPRX2-associated conditions. Compositions containing the compounds are also provided.

  提供了一些能够拮抗MRGPRX2并且对于治疗MRGPRX2相关疾病有用的化合物。同时也提供了含有这些化合物的组合物。
• Palladium-Catalyzed C(sp³)–H Nitrooxylation of Aliphatic Carboxamides with Practical Oxidants
  作者：Xing Liu、Fang-Fang Gao、Yuan Xue、Jun Luo、Chao Jiang

  DOI：10.1021/acs.joc.3c01911

  日期：2024.2.2
• Biosynthesis of 2-Methylbutyl, 2-Methyl-2-butenyl, and 2-Methylbutanoate Esters in Red Delicious and Granny Smith Apples Using Deuterium-Labeled Substrates
  作者：Daryl D. Rowan、Heather P. Lane、John M. Allen、Simon Fielder、Martin B. Hunt

  DOI：10.1021/jf9508209

  日期：1996.1.1

  2-Methylbutanoate esters, especially ethyl 2-methylbutanoate, are key contributors to fruit aroma. The biosynthetic origins and interconversions of 2-methylbutyl and 2-methylbutanoate esters in Red Delicious and Granny Smith apples were determined by feeding deuterium-labeled substrates with GC-MS identification of the deuterated aroma volatiles produced. Deuterium-labeled isoleucine was fed to apple peel, and 2-methylbutanoic-d(3) acid, 2-methylbutanol-d(3), and ethyl 2-methylbutanoate-d(3) were fed as vapor to whole apples. An array of labeled 2-methylbutyl and 2-methylbutanoate esters was produced from each substrate with significant differences in products and product distributions between the two apple cultivars. Novel 2-methyl-(2E)-butenyl esters were identified as biosynthetic products in the aroma of Red Delicious but not Granny Smith apples.