3-己基二氢-2(3H)-呋喃酮 | 18436-37-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酯类
• 中文名称: 3-己基二氢-2(3H)-呋喃酮
• 中文别名: Alpha-己基-Gamma-丁内酯
• 英文名称: 3-Hexyl-2-oxo-tetrahydrofuran
• 英文别名: alpha-Hexyl-gamma-butyrolactone；3-hexyloxolan-2-one
• CAS: 18436-37-8
• 化学式: C₁₀H₁₈O₂
• mdl: MFCD00143581
• 分子量: 170.252
• InChiKey: IBVDLVUXSDSVQF-UHFFFAOYSA-N

物化性质

• 沸点：
  146 °C / 16mmHg
• 密度：
  0,96 g/cm3
• LogP：
  2.451 (est)
• 保留指数：
  1441

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R20/21/22
• 海关编码：
  2932209090
• 安全说明：
  S26,S36/37/39

SDS

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Section I.Chemical Product and Company Identification
Chemical Name alpha-Hexyl-gamma-butyrolactone
Portland OR
Synonym 2(3H)-Furanone, 3-hexyldihydro-(8CI, 9CI)
Chemical Formula C10H18O2
18436-37-8
CAS Number

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Section II. Composition and Information on Ingredients
Chemical Name CAS Number Percent (%) TLV/PEL Toxicology Data
alpha-Hexyl-gamma-butyrolactone 18436-37-8 Not available. Not available. Not available.

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Section III. Hazards Identification
No specific information is available in our data base regarding the toxic effects of this material for humans. However,
Acute Health Effects
exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
this compound.
Chronic Health Effects CARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is not
known to aggravate existing medical conditions.

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Section IV. First Aid Measures
Check for and remove any contact lenses. DO NOT use an eye ointment. Flush eyes with running water for a minimum of 15
Eye Contact
minutes, occasionally lifting the upper and lower eyelids. Seek medical attention. Treat symptomatically and supportively.
Skin Contact After contact with skin, wash immediately with plenty of water. Gently and thoroughly wash the contaminated skin with running
water and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. Cover the irritated skin with
an emollient. Seek medical attention. Treat symptomatically and supportively. Wash any contaminated clothing before
reusing.
Inhalation If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or waistband. If
breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively.
Ingestion INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.
Loosen tight clothing such as a collar, tie, belt, or waistband. If the victim is not breathing, administer artificial respiration.
Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic material was
ingested; the absence of such signs, however, is not conclusive. Seek immediate medical attention and, if possible, show the
chemical label. Treat symptomatically and supportively.

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Section V. Fire and Explosion Data
Not available.
May be combustible at high temperature. Auto-Ignition
Flammability
Flash Points Flammable Limits Not available.
Not available.
Combustion Products These products are toxic carbon oxides (CO, CO2).
Fire Hazards
No specific information is available regarding the flammability of this compound in the presence of various materials.
Risks of explosion of the product in presence of mechanical impact: Not available.
Explosion Hazards
Risks of explosion of the product in presence of static discharge: Not available.
No additional information is available regarding the risks of explosion.
Fire Fighting Media
SMALL FIRE: Use DRY chemicals, CO2, water spray or foam.
LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
and Instructions
Continued on Next Page
alpha-Hexyl-gamma-butyrolactone

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Section VI. Accidental Release Measures
Spill Cleanup In case of a spill and/or a leak, always shut off any sources of ignition, ventilate the area, and exercise caution. Absorb with
an inert material and put the spilled material in an appropriate waste disposal. Finish cleaning the spill by rinsing any
Instructions
contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
disposal.

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Section VII. Handling and Storage
Keep away from heat and sources of ignition. Mechanical exhaust required. When not in use, tightly seal the container and
Handling and Storage
store in a dry, cool place. Avoid excessive heat and light. Do not breathe gas, fumes, vapor or spray. In case of insufficient
Information
ventilation, wear suitable respiratory equipment. If you feel unwell, seek medical attention and show the label when possible.
Treat symptomatically and supportively. Avoid contact with skin and eyes.
Always store away from incompatible compounds such as oxidizing agents.

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Section VIII. Exposure Controls/Personal Protection
Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their respective
Engineering Controls
threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
Personal Protection Splash goggles. Lab coat. Vapor respirator. Boots. Gloves. A MSHA/NIOSH approved respirator must be used to avoid
inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist BEFORE handling this
product.
Exposure Limits Not available.

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Section IX. Physical and Chemical Properties
Liquid. Solubility
Physical state @ 20°C Not available.
0.96
Specific Gravity
170.25
Molecular Weight Partition Coefficient Not available.
Boiling Point Not available. Vapor Pressure Not available.
Not available. Not available.
Melting Point Vapor Density
Not available. Volatility Not available.
Refractive Index
Not available.
Critical Temperature Not available. Odor
Viscosity Not available. Taste Not available.

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Section X. Stability and Reactivity Data
Stability

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This material is stable if stored under proper conditions. (See Section VII for instructions)
Conditions of Instability Avoid excessive heat and light.
Incompatibilities
Reactive with oxidizing agents.

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Section XI. Toxicological Information
Not available.
RTECS Number
Eye contact. Ingestion. Inhalation.
Routes of Exposure
Toxicity Data Not available.
Chronic Toxic Effects CARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is not
known to aggravate existing medical conditions.
Acute Toxic Effects No specific information is available in our data base regarding the toxic effects of this material for humans. However,
exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling this
compound.
Continued on Next Page
alpha-Hexyl-gamma-butyrolactone

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Section XII. Ecological Information
Ecotoxicity Not available.
Not available.
Environmental Fate

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Section XIII. Disposal Considerations
Recycle to process, if possible. Consult your local or regional authorities. You may be able to dissolve or mix material with a
Waste Disposal
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
federal, state, and local regulations when disposing of this substance.

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Section XIV. Transport Information
DOT Classification Not a DOT controlled material (United States).
Not applicable.
PIN Number
Proper Shipping Name Not applicable.
Not applicable.
Packing Group (PG)
DOT Pictograms

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Section XV. Other Regulatory Information and Pictograms
TSCA Chemical Inventory This compound is ON the EPA Toxic Substances Control Act (TSCA) inventory list.
(EPA)
WHMIS Classification Not available.
(Canada)
EINECS Number (EEC) 242-316-3
EEC Risk Statements Not available.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-己基二氢-2(3H)-呋喃酮 在 劳森试剂 、 六甲基二硅氧烷 作用下， 以79%的产率得到5-hexyltetrahydrofuran-2-thione
  参考文献：
  名称：

  三唑与硫酯的反应，是通过将烯胺部分插入硫羰基键中来生产β-硫烷基酰胺

  摘要：

  在铑（II）催化剂存在下，N-磺酰基-1,2,3-三唑与硫酯反应，以立体选择性方式生成β-硫烷基酰胺。该反应通过生成α-亚氨基铑卡宾络合物，硫代酯的硫原子亲核加成到类碳原子上以及随后酰基从硫原子到亚氨基氮原子的分子内迁移而进行。该方法成功地用于硫代内酯的扩环反应，从而导致形成含硫内酰胺。

  DOI：

  10.1002/anie.201504013
• 作为产物：
  描述：

  α-溴-γ-丁内酯 、 1-己烯 以 正己烷 、 水 为溶剂， 反应 6.0h， 以51%的产率得到3-己基二氢-2(3H)-呋喃酮
  参考文献：
  名称：

  还原性溴原子转移反应

  摘要：

  烯烃与R–X的原子转移自由基（ATR）反应通常会产生在相邻碳原子上具有新的C–C和C–X键的产物。但是，当使用低压汞灯在辐射下进行反应时，以高收率获得添加/还原产物。通过从烯烃中H吸收溴自由基形成的溴化氢可能在还原性ATR反应中起关键作用。

  DOI：

  10.1021/ol4011536

文献信息

• A Reaction of Triazoles with Thioesters to Produce β‐Sulfanyl Enamides by Insertion of an Enamine Moiety into the Sulfur–Carbonyl Bond
  作者：Tomoya Miura、Yoshikazu Fujimoto、Yuuta Funakoshi、Masahiro Murakami

  DOI：10.1002/anie.201504013

  日期：2015.8.17

  in a stereoselective manner. The reaction proceeds through generation of an α‐imino rhodium carbene complex, nucleophilic addition of the sulfur atom of a thioester onto the carbenoid carbon atom, and subsequent intramolecular migration of the acyl group from the sulfur atom to the imino nitrogen atom. The method is successfully applied to a ring‐expansion reaction of thiolactones, thus leading to

  在铑（II）催化剂存在下，N-磺酰基-1,2,3-三唑与硫酯反应，以立体选择性方式生成β-硫烷基酰胺。该反应通过生成α-亚氨基铑卡宾络合物，硫代酯的硫原子亲核加成到类碳原子上以及随后酰基从硫原子到亚氨基氮原子的分子内迁移而进行。该方法成功地用于硫代内酯的扩环反应，从而导致形成含硫内酰胺。
• HYDROFLUOROCARBON REFRIGERANT COMPOSITIONS AND USES THEREOF
  申请人：MINOR HAVILAND BARBARA

  公开号：US20070289317A1

  公开（公告）日：2007-12-20

  Disclosed herein are hydrofluorocarbon refrigerant or heat transfer fluid compositions that are useful in refrigerain or air conditioning apparatus or as heat transfer fluids. The compositions of the present invention are also useful in centrifugal compressor apparatus that employ two-stage compressors or single slab.single pass heat exchangers.

  本文披露了一种在制冷或空调设备中有用的氢氟碳制冷剂或传热流体组合物。本发明的组合物还适用于采用双级压缩机或单板、单通道换热器的离心压缩机设备。
• Fragrance precursors
  申请人：——

  公开号：US20020035055A1

  公开（公告）日：2002-03-21

  The present invention provides a fragrance precursor of formula I: 1 that is capable of forming a fragrant ketone of formula II: 2 and a fragrant lactone of formula III: 3

  本发明提供了一种化学式I的香气前体：1，该前体能够形成化学式II的芳香酮：2和化学式III的芳香内酯：3。
• Preparation of gamma-butyrolactones
  申请人：Mobil Oil Corporation

  公开号：US04175089A1

  公开（公告）日：1979-11-20

  Gamma-butyrolactones are formed by reacting an olefin with a compound containing a carboxylate moiety having at least one hydrogen atom on the alpha carbon atom in the presence of an ion of manganese, cerium, or vanadium, the ion being in a valency state higher than its lowest valency state.

  Gamma-丁内酯是通过在锰、铈或钒的离子存在下，将含有至少一个α-碳原子上的氢原子的羧酸酯化合物与烯烃反应形成的，其中离子处于比其最低价态更高的价态。
• Compositions containing lactone compatibilizers
  申请人：Fagan Joseph Paul

  公开号：US20050127321A1

  公开（公告）日：2005-06-16

  The present invention relates to compositions that are useful for compatibilizing a conventional compression refrigeration lubricant and a hydrofluorocarbon and/or hydrochlorofluorocarbon refrigerant in a compression refrigeration or air conditioning system. Additionally, these compositions promote efficient return of lubricant from the non-compressor zones to the compressor zones of refrigeration and air conditioning systems.

  本发明涉及用于使传统压缩制冷润滑剂和氢氟碳和/或氯氟碳制冷剂在压缩制冷或空调系统中相容的组合物。此外，这些组合物促进制冷和空调系统中非压缩机区域的润滑剂高效返回压缩机区域。

表征谱图