4-C乙氧基甲酰-2-乙基-3-甲基-2-环己基-1-酮 | 51051-65-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-C乙氧基甲酰-2-乙基-3-甲基-2-环己基-1-酮
• 中文别名: 4-乙氧甲酰-2-乙基-3-甲基-2-环己烯-1-酮
• 英文名称: ethyl 3-ethyl-2-methyl-4-oxocyclohex-2-enecarboxylate
• 英文别名: 4-(ethoxycarbonyl)-2-ethyl-3-methylcyclohex-2-enone；2-ethyl-Hagemann's ester；3-ethyl-2-methyl-4-oxo-cyclohex-2-enecarboxylic acid ethyl ester；3-Aethyl-2-methyl-4-oxo-cyclohex-2-encarbonsaeure-aethylester；ethyl 3-ethyl-2-methyl-4-oxo(cyclohex-2-ene)carboxylate；4-carbethoxy-2-ethyl-3-methyl-2-cyclo-hexen-1-one；4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one；ethyl 3-ethyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• CAS: 51051-65-1
• 化学式: C₁₂H₁₈O₃
• mdl: MFCD00001579
• 分子量: 210.273
• InChiKey: IEYKXGXKWXIBIG-UHFFFAOYSA-N

物化性质

• 密度：
  1.037 g/mL at 25 °C(lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 危险类别码：
  R20/21/22,R42/43
• 海关编码：
  2918300090
• 安全说明：
  S24/25

SDS

Name:	4-Carbethoxy-2-Ethyl-3-Methyl-2-Cyclohexen-1-One Tech. Material Safety Data Sheet
Synonym:	None known
CAS:	51051-65-1

Section 1 - Chemical Product MSDS Name:4-Carbethoxy-2-Ethyl-3-Methyl-2-Cyclohexen-1-One Tech. Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
51051-65-1	4-Carbethoxy-2-Ethyl-3-Methyl-2-Cycloh	ca 100	256-936-7

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: 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. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. 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:
Avoid runoff into storm sewers and ditches which lead to waterways.
Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. 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# 51051-65-1: 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: Liquid
Color: Clear
Odor: none reported
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: > 122 deg C (> 251.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.0370g/cm3
Molecular Formula: C12H18O3
Molecular Weight: 210.27

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 51051-65-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Carbethoxy-2-Ethyl-3-Methyl-2-Cyclohexen-1-One - 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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 51051-65-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 51051-65-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 51051-65-1 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：

  4-C乙氧基甲酰-2-乙基-3-甲基-2-环己基-1-酮 在 奎宁环-3-醇 作用下， 以 甲苯 为溶剂， 生成 2-ethyl-3-methylcyclohex-2-en-1-one
  参考文献：
  名称：

  Parish,E.J. et al., Synthetic Communications, 1975, vol. 5, p. 341 - 345

  摘要：

  DOI：
• 作为产物：
  描述：

  溴乙烷 、 2-甲基-4-羰基-2-环己烯-1-羧酸乙酯 在 sodium amide 、 甲苯 作用下， 生成 4-C乙氧基甲酰-2-乙基-3-甲基-2-环己基-1-酮
  参考文献：
  名称：

  Adlerova et al., Collection of Czechoslovak Chemical Communications, 1958, vol. 23, p. 681,688

  摘要：

  DOI：

文献信息

• A new and facile perhydroazulene formation : the total synthesis of the carotane (+)-daucene
  作者：Frans Audenaert、Denis De Keukeleire、Maurits Vandewalle

  DOI：10.1016/s0040-4020(01)87740-1

  日期：1987.1

  Thermolysis of the 2,5-bis(trimethylsiloxy)tricyclo|4.4.0.02,5| decan-7-ones leads to perhydroazulenes by a transannular reaction involving an oxygen to oxygen migration of a silyl group in the intermediate cyclodecadienones. This 3-step transformation of a 2-cyclohexenone into a perhydroazulene is illustrated by the synthesis of the carotane (+)-daucene ().

  2,5-双（三甲基甲硅烷氧基）三环| 4.4.0.0 2,5 | decan-7-ones通过跨环反应生成过氢azulenes，该跨环反应涉及中间体环癸二烯酮中甲硅烷基的氧迁移至氧。2-环己烯酮向全氢氮杂烯的这种三步转化通过胡萝卜素（+）-丁二烯（）的合成来说明。
• The First, General, Highly Efficient Method for Preparing Tetrasubstituted Epoxides Using HOF·CH3CN
  作者：Shlomo Rozen、Elizabeth Golan

  DOI：10.1002/ejoc.200300082

  日期：2003.5

  Tetrasubstituted epoxides, and especially electron-depleted ones, generally are difficult to prepare. HOF·CH3CN complex, probably the best oxygen transfer agent known today, epoxidizes tetrasubstituted alkenes at 0 °C in a matter of minutes or less in excellent yields. HOF·CH3CN complex is very easy to prepare by bubbling diluted fluorine (commercial) through aqueous acetonitrile. (© Wiley-VCH Verlag

  四取代的环氧化物，尤其是缺电子的环氧化物，通常难以制备。HOF·CH3CN 络合物可能是当今已知的最好的氧转移剂，它在 0 °C 下在几分钟或更短的时间内以极好的收率环氧化四取代烯烃。HOF·CH3CN 配合物很容易通过在乙腈水溶液中鼓泡稀释的氟（商业）来制备。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)
• The chemistry of aryl-lead(<scp>IV</scp>) tricarboxylates. Reaction with vinylogous β-keto esters
  作者：Darren J. Ackland、John T. Pinhey

  DOI：10.1039/p19870002689

  日期：——

  A study of the arylation of ethyl 4-oxocyclohex-2-enecarboxylate and a number of its derivatives by aryl-lead triacetates has been carried out. Ethyl 2-methyl-4-oxocyclohex-2-enecarboxylate (Hagemann's ester)(7), and ethyl 4-oxocyclohex-2-enecarboxylate (10a) and its double bond isomer (10b) were found to undergo regiospecific arylation at C-1 in good yield, whereas the compounds (14) and (16), which

  已经进行了4-氧代环己-2-烯基羧酸乙酯及其许多衍生物被芳基-三乙酸铅芳基化的研究。发现2-甲基-4-氧代环己-2-烯基羧酸乙酯（哈格曼酯）（7）和4-氧代环己-2-烯基羧酸乙酯（10a）及其双键异构体（10b）在C-1处具有区域特异性芳基化作用具有良好收率的化合物，而具有C-3取代基的化合物（14）和（16），由于在C-1和C-3处均芳基化而产生的产物收率低。后者的行为也通过含有6-甲基取代基的异构体（20a）和（20b）表现出来。
• Alkylation of 3-Methyl-4-carbethoxy-2-cyclohexen-1-one (Hagemann's Ester) and Related Substances
  作者：Lee Irvin Smith、George F. Rouault

  DOI：10.1021/ja01244a040

  日期：1943.4
• Iodine as novel reagent for the 1,2-addition of trimethylsilyl cyanide to ketones including α,β-unsaturated ketones
  作者：J.S. Yadav、B.V.S. Reddy、M.Sridhar Reddy、A.R. Prasad

  DOI：10.1016/s0040-4039(02)02321-3

  日期：2002.12

  Molecular iodine is found to catalyze efficiently the addition of trimethylsilyl cyanide to a range of simple and functionalized ketones under very mild and convenient conditions to afford the corresponding cyanohydrin trimethylsilyl ethers in excellent yields in a short reaction period with high selectivity. a,P-Unsaturated ketones selectively afford the corresponding 1,2-adducts without the formation of 1,4-adducts under similar reaction conditions. (C) 2002 Elsevier Science Ltd. All rights reserved.