6-乙氧羰基-2,2,6-三甲基环己酮 | 7507-68-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 6-乙氧羰基-2,2,6-三甲基环己酮
• 中文别名: 6-乙酸基-2,2,6-三甲基环己酮
• 英文名称: 1,3,3-trimethyl-2-oxocyclohexanecarboxylic acid ethyl ester
• 英文别名: 1,3,3-Trimethyl-2-oxocyclohexan-1-carbonsaeure-methylester；ethyl 1,3,3-trimethyl-2-oxocyclohexanecarboxylate；2-ethoxycarbonyl-2,6,6-trimethylcyclohexanone；6-carboethoxy-2,2,6-trimethylcyclohexanone；1,3,3-trimethyl-2-oxo-cyclohexanecarboxylic acid ethyl ester；1,3,3-Trimethyl-2-oxo-cyclohexancarbonsaeure-aethylester；6-Carbethoxy-2,2,6-trimethylcyclohexanone；ethyl 1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
• CAS: 7507-68-8
• 化学式: C₁₂H₂₀O₃
• mdl: MFCD00143496
• 分子量: 212.289
• InChiKey: JXCZRFBBEUNPTN-UHFFFAOYSA-N

物化性质

• 沸点：
  55-56 °C (3 mmHg)
• 密度：
  1.0493 (rough estimate)
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 安全说明：
  S24/25

SDS

Name:	6-Carbethoxy-2 2 6-trimethylcyclohexanone 97% Material Safety Data Sheet
Synonym:	Ethyl-1,3,3-trimethyl-2-oxo-cyclohexanecarboxylat
CAS:	7507-68-8

Section 1 - Chemical Product MSDS Name:6-Carbethoxy-2 2 6-trimethylcyclohexanone 97% Material Safety Data Sheet
Synonym:Ethyl-1,3,3-trimethyl-2-oxo-cyclohexanecarboxylat

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
7507-68-8	6-Carbethoxy-2,2,6-trimethylcyclohexan	97	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 7507-68-8: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Clear liquid
Color: clear, colorless
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 55.0 - 56.0 deg C @ 3.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C12H20O3
Molecular Weight: 212.29

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 7507-68-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-Carbethoxy-2,2,6-trimethylcyclohexanone - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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# 7507-68-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 7507-68-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7507-68-8 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  6-乙氧羰基-2,2,6-三甲基环己酮 在 盐酸 作用下， 以 水 为溶剂， 以77%的产率得到2,2,6-三甲基环己酮
  参考文献：
  名称：

  Synthesis of five- and six-membered 2-trimethylsilyl-1,3,3-trimethylcycloalkenes: A novel preparation of alkyl/alkenyl/aryl-(1′,3′,3′-trimethylcyclopentenyl)ketones

  摘要：

  2-三甲基硅基-1,3,3-三甲基环戊烯和 2-三甲基硅基-1,3,3-三甲基环戊烯和 2-三甲基硅基-1,3,3-三甲基环己烯通过 和 2-三甲基硅基-1,3,3-三甲基环己烯的 Wurtz-Fittig 2-碘-1,3,3-三甲基环戊烯和 2-氯-1,3,3-三甲基环己烯的 Wurtz-Fittig 偶联反应 与金属钠和三甲基氯硅烷在无水乙醚溶剂中发生的偶联反应。 2-三甲基硅基-1-氯-1,3,3-三甲基环己烯的弗里德尔-卡夫斯酰化反应 2-三甲基硅基-1,3,3-三甲基环戊烯与六种不同酸氯化物的弗里德尔-卡夫斯酰化反应，以及六种不同酸氯化物的新型制备方法。 氯化物的弗里德尔-卡夫斯酰化反应以及六种 烷基/烯基/芳基-(1?,3?,3?-三甲基环戊烯基)酮的新制备方法。

  DOI：

  10.2298/jsc120501015a
• 作为产物：
  描述：

  ethyl 2-oxo-3,3-dimethyl-cyclohexanecarboxylate 生成 6-乙氧羰基-2,2,6-三甲基环己酮
  参考文献：
  名称：

  GERDES H.; JAVERI S.; MARSCHALL H., CHEM. BER., 1980, 113, NO 5, 1907-1920

  摘要：

  DOI：

文献信息

• Structural effects in the Pd-induced enantioselective deprotection–decarboxylation of β-ketoesters
  作者：Pavel Kukula、Václav Matoušek、Tamas Mallat、Alfons Baiker

  DOI：10.1016/j.tetasy.2007.11.017

  日期：2007.12

  Structural effects in the chiral base and the influence of some key reaction parameters (catalyst type and solvent) in the Pd-induced enantioselective decarboxylation (cascade reaction) of three different α,α-disubstituted benzyl β-ketoesters were explored. The reaction intermediate after debenzylation (β-keto-carboxylic acid) was synthesized and its decarboxylation studied independently. The highest

  探索了三种不同的α，α-二取代苄基β-酮酸酯在Pd诱导的对映选择性脱羧（级联反应）中手性碱的结构效应和一些关键反应参数（催化剂类型和溶剂）的影响。合成了脱苄基反应后的反应中间体（β-酮基羧酸），并对其脱羧进行了独立研究。级联反应中的ee最高（高达60％）是通过那些含有芳环系统的底物和具有延伸的芳环（奎宁和奎尼丁）的手性氨基醇实现的。具有弱H键供体和受体性能的极性溶剂有利于对映体。
• Solvent- and temperature-controlled inversion of π-facial selectivity in the 1,2-cycloaddition of singlet oxygen to hydroxyphenyl-substituted cyclohexadihydrofurans
  作者：Nobuko Watanabe、Kiriko Hiragaki、Kunihiko Tsurumi、Hisako K. Ijuin、Masakatsu Matsumoto

  DOI：10.1016/j.tet.2017.02.038

  日期：2017.4

  3-hydroxyphenyl-substituted dihydrofurans fused with a cyclohexane 1a−c exclusively gave the corresponding syn/anti-stereoisomeric mixtures of dioxetanes 2a−c. The syn/anti-π-facial selectivity in the 1,2-cycloaddition of singlet oxygen (1O2) was found to be remarkably sensitive to the solvent as well as the reaction temperature. In fact, the solvent effect was so conspicuous that inversion of the syn/anti-π-facial selectivity

  将3-羟基苯基取代的二氢呋喃与环己烷1a - c熔融进行单线加氧，仅得到相应的二氧杂环丁烷2a - c的正/反立体异构混合物。发现在单线态氧（1 O 2）的1，2-环加成中的顺/反-π表面选择性对溶剂以及反应温度非常敏感。实际上，溶剂的作用是如此明显，以至于syn / anti的反转在不同的溶剂如氯仿和甲苯中观察到-π表面选择性。LSER（线性溶剂能关系）分析表明，路易斯酸度/碱度和HBD（氢键供体）/ HBA（氢键受体）能力以及溶剂的双极性/极化率在此变化中起重要作用在顺/反-π面部选择性。对单线态加氧的温度依赖性的研究表明，从1 O 2到1的顺式/反-π-面部选择性1,2-环加成反应是构象（熵）控制的过程。
• Components and Catalysis for the Polymerization of Olefins
  申请人：Gulevich Yuri

  公开号：US20070208150A1

  公开（公告）日：2007-09-06

  The present invention relates to a solid catalyst component for the polymerization of olefins CH 2 =CHR in which R is hydrogen or a hydrocarbon radical with 1-12 carbon atoms, comprising Mg, Ti, halogen and an electron donor selected from β-keto-ester derivatives of a particular formula. Said catalyst components when used in the polymerization of olefins, and in particular of propylene, are capable to give polymers in high yields and with high isotactic index expressed in terms of high xylene insolubility.

  本发明涉及一种用于聚合烯烃CH2 = CHR的固体催化剂组分，其中R为氢或具有1-12个碳原子的烃基，包括Mg、Ti、卤素和从特定公式中选择的β-酮酸酯衍生物的电子给体。当在聚合烯烃，特别是丙烯的聚合中使用该催化剂组分时，能够以高收率和高异构指数的形式给出聚合物，表现为高二甲苯不溶性。
• Total synthesis of (±)-dihydroactinidiolide using selenium-stabilized carbenium ion
  作者：Miguel J. Dabdoub、Claudio C. Silveira、Eder J. Lenardão、Palimécio G. Guerrero、Luiz H. Viana、Cristiane Y. Kawasoko、Adriano C.M. Baroni

  DOI：10.1016/j.tetlet.2009.07.067

  日期：2009.10

  A new, short total synthesis of dihydroactinidiolide 1 is described using selenium carbenium ion-promoted carbon-carbon bond formation as the key step. Our synthetic strategy starts with a lactonization reaction between 1,3,3-trimethylcyclohexene 13 and alpha-chloro-alpha-phenylseleno ethyl acetate 14, affording the key intermediate, alpha-phenylseleno-gamma-butyro lactone 15, which reacted via a selenoxide elimination to the target compound 1. (C) 2009 Elsevier Ltd. All rights reserved.
• Gerdes, Hero; Javeri, Shailaja; Marschall, Helga, Chemische Berichte, 1980, vol. 113, # 5, p. 1907 - 1920
  作者：Gerdes, Hero、Javeri, Shailaja、Marschall, Helga

  DOI：——

  日期：——