2-异戊烷基-2-甲基丙二酸二乙酯 | 121823-85-6

• 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: 2-异戊烷基-2-甲基丙二酸二乙酯
• 中文别名: 2-异戊基-2-甲基丙二酸二乙酯
• 英文名称: diethyl 2-isopentyl-2-methylmalonate
• 英文别名: isopentyl-methyl-malonic acid diethyl ester；Isopentyl-methyl-malonsaeure-diaethylester；rac-2-methyl-2-(3-methyl-butyl)-malonic acid diethyl ester；2-methyl-2-(3-methyl-butyl)-malonic acid diethyl ester；2-methyl-2-(3-methylbutyl)malonic acid diethyl ester；diethyl 2-methyl-2-(3-methylbutyl)propanedioate
• CAS: 121823-85-6
• 化学式: C₁₃H₂₄O₄
• mdl: MFCD00053035
• 分子量: 244.331
• InChiKey: LFMBZEGLMSBWHG-UHFFFAOYSA-N

物化性质

• 沸点：
  242-247 °C
• 密度：
  0.975±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  17
• 可旋转键数：
  9
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.846
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 安全说明：
  S24/25
• 海关编码：
  2917190090

SDS

Name:	Diethyl 2-isopentyl-2-methylmalonate tech Material Safety Data Sheet
Synonym:
CAS:	121823-85-6

Section 1 - Chemical Product MSDS Name:Diethyl 2-isopentyl-2-methylmalonate tech Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
121823-85-6	Diethyl 2-isopentyl-2-methylmalonate		unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

---

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

---

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

---

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

---

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 121823-85-6: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C13H24O4
Molecular Weight: 244.1656

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, bases, reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Not available.

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 121823-85-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Diethyl 2-isopentyl-2-methylmalonate - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 121823-85-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 121823-85-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 121823-85-6 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-异戊烷基-2-甲基丙二酸二乙酯 在 chromium(VI) oxide 、 溶剂黄146 作用下， 反应 12.0h， 生成 5-甲基-5-(3-甲基-2-丁烯基)-2,4,6(1H,3H,5H)-嘧啶三酮
  参考文献：
  名称：

  Influence de la lipophilie sur l'oxydation biologique d'une chaîne méthyl-3 butyle en série barbiturique

  摘要：

  DOI：

  10.1016/0223-5234(88)90139-0
• 作为产物：
  描述：

  丙二酸,甲基(3-甲基-2-丁烯基)-,二乙基酯 在 钯 氢气 作用下， 以 乙酸乙酯 为溶剂， 反应 21.0h， 以to afford rac-2-methyl-2-(3-methyl-butyl)-malonic acid diethyl ester (11.91 g, 48.7 mmol, 98%) as a colorless oil的产率得到2-异戊烷基-2-甲基丙二酸二乙酯
  参考文献：
  名称：

  [1,2,4]THIADIAZINE 1,1-DIOXIDE COMPOUNDS

  摘要：

  本发明涉及[1,2,4]噻二嗪1,1-二氧化物化合物和含有这种化合物的药物组合物，其在治疗丙型肝炎病毒感染方面具有用途。

  公开号：

  US20090306057A1
• 作为试剂：
  描述：

  异戊基丙二酸二乙酯 、 、 sodium;hydride 、 氢气 、 碘甲烷 在 氮气 、 盐酸 、 乙醚 、 碳酸氢钠 、 Brine 、 Sodium sulfate-III 、 2-异戊烷基-2-甲基丙二酸二乙酯 作用下， 以 DMF ether 为溶剂， 反应 3.0h， 以to afford the desired product, 2-methyl-2-(3-methyl-butyl)-malonic acid diethyl ester (2.09 g, 8.56 mmol, 85%)的产率得到2-异戊烷基-2-甲基丙二酸二乙酯
  参考文献：
  名称：

  [1,2,4]THIADIAZIN-3-YL ACETIC ACID COMPOUND[[S]] AND METHODS OF MAKING THE ACETIC ACID COMPOUND

  摘要：

  该发明涉及[1,2,4]噻二嗪1,1-二氧化物化合物和含有这种化合物的药物组合物，用于治疗丙型肝炎病毒感染。

  公开号：

  US20120116077A1

文献信息

• 4-Hydroxy-5,6-dihydro-1H-pyridin-2-one compounds
  申请人：Ellis David

  公开号：US20090062263A1

  公开（公告）日：2009-03-05

  The invention is directed to 4-hydroxy-5,6-dihydro-1H-pyridin-2-one compounds and pharmaceutical compositions containing such compounds that are useful in treating infections by hepatitis C virus.

  这项发明涉及4-羟基-5,6-二氢-1H-吡啶-2-酮化合物和含有这种化合物的药物组合物，可用于治疗丙型肝炎病毒感染。
• Selective Intermolecular Amination of CH Bonds at Tertiary Carbon Centers
  作者：Jennifer L. Roizen、David N. Zalatan、J. Du Bois

  DOI：10.1002/anie.201304238

  日期：2013.10.18

  C–H insertion: A method for intermolecular amination of tertiary CH bonds is described that uses limiting amounts of substrate and a convenient phenol‐derived nitrogen source. Structure‐selectivity and mechanistic studies suggest that steric interaction between the substrate and active oxidant is the principal determinant of product selectivity.

  C-H插入：描述了一种C - H叔键分子间胺化的方法，该方法使用有限量的底物和方便的苯酚衍生氮源。结构选择性和机理研究表明，底物和活性氧化剂之间的空间相互作用是产物选择性的主要决定因素。
• Ruthenium-Catalyzed Hydroxylation of Unactivated Tertiary C−H Bonds
  作者：Eric McNeill、J. Du Bois

  DOI：10.1021/ja1046999

  日期：2010.7.28

  The combination of catalytic RuCl(3) and pyridine with KBrO(3) as the stoichiometric oxidant is shown to efficiently promote the hydroxylation of unactivated tertiary C-H bonds. Substrates possessing different polar functional groups--ester, epoxide, sulfone, oxazolidinone, carbamate, and sulfamate--are found to engage in this reaction to give alcohol products in yields generally exceeding 50%. As

  催化 RuCl(3) 和吡啶与 KBrO(3) 作为化学计量氧化剂的组合被证明可以有效地促进未活化的叔 CH 键的羟基化。发现具有不同极性官能团（酯、环氧化物、砜、恶唑烷酮、氨基甲酸酯和氨基磺酸酯）的底物参与该反应，以通常超过 50% 的产率得到醇产品。根据效率、易操作性、底物范围和对叔 CH 中心的选择性判断，该方法似乎与其他 CH 羟基化过程具有竞争力。
• [1,2,4]thiadiazine 1,1-dioxide compounds
  申请人：Anadys Pharmaceuticals, Inc.

  公开号：US08097613B2

  公开（公告）日：2012-01-17

  The invention is directed to [1,2,4]thiadiazine 1,1-dioxide compounds of formula I wherein A is B is and pharmaceutical compositions containing such compounds that are useful in treating infections by hepatitis C virus.

  本发明涉及式I的[1,2,4]噻二嗪1,1-二氧化物化合物，其中A为B为，并且包含这种化合物的药物组合物，用于治疗丙型肝炎病毒感染。
• 4-hydroxy-5,6-dihydro-1H-pyridin-2-one compounds
  申请人：Anadys Pharmaceuticals, Inc.

  公开号：US07834009B2

  公开（公告）日：2010-11-16

  The invention is directed to 4-hydroxy-5,6-dihydro-1H-pyridin-2-one compounds of Formula I and pharmaceutical compositions containing such compounds that are useful in treating infections by hepatitis C virus: wherein R6 is X is N, Ring A is a 5- or 6-membered aryl, optionally substituted by 1-3 R8 moieties, n is 2, and R1-R6 and R8 are defined herein.

  该发明涉及公式I的4-羟基-5,6-二氢-1H-吡啶-2-酮化合物以及含有这些化合物的制药组合物，该组合物在治疗丙型肝炎病毒感染方面具有用途：其中R6为X为N，环A为5-或6-成员芳基，可选择地由1-3个R8基团取代，n为2，而R1-R6和R8如本文所定义。