sodium caproate | 10051-44-2

• 物质功能分类: 分析化学 - 食品安全 - 脂肪酸、脂肪酸甲酯
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: sodium caproate
• 英文别名: sodium hexanoate；hexanoic acid sodium salt；sodium;hexanoate
• CAS: 10051-44-2
• 化学式: C₆H₁₁O₂*Na
• 分子量: 138.142
• InChiKey: UDWXLZLRRVQONG-UHFFFAOYSA-M

物化性质

• 熔点：
  350 °C
• 物理描述：
  Liquid
• 稳定性/保质期：
  本品低毒，参见己酸。

计算性质

• 辛醇/水分配系数(LogP)：
  -2.68
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  40.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2915900090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  应存放在密闭、阴凉干燥处。内衬塑料袋，外用编织袋包装，并按一般化学品规定进行贮运。

SDS

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Section 1. Chemical Product and Company Identification
Hexanoic Acid, Sodium Salt
Common Name/
Trade Name
Hexanoic Acid, Sodium Salt

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Section 4. First Aid Measures
Eye Contact Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at
least 15 minutes. Cold water may be used. Get medical attention.
Skin Contact In case of contact, immediately flush skin with plenty of water. Cover the irritated skin with an emollient. Remove
contaminated clothing and shoes. Cold water may be used.Wash clothing before reuse. Thoroughly clean shoes
before reuse. Get medical attention.
Serious Skin Contact Wash with a disinfectant soap and cover the contaminated skin with an anti-bacterial cream. Seek medical
attention.
Inhalation If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get
medical attention.
Serious Inhalation Not available.
Ingestion Do NOT induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an
unconscious person. If large quantities of this material are swallowed, call a physician immediately. Loosen tight
clothing such as a collar, tie, belt or waistband.
Serious Ingestion Not available.

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Section 5. Fire and Explosion Data
Flammability of the Product May be combustible at high temperature.
Auto-Ignition Temperature Not available.
Flash Points Not available.
Flammable Limits Not available.
Products of Combustion These products are carbon oxides (CO, CO2).
Fire Hazards in Presence of Slightly flammable to flammable in presence of heat.
Various Substances
Explosion Hazards in Presence Risks of explosion of the product in presence of mechanical impact: Not available.
of Various Substances Risks of explosion of the product in presence of static discharge: Not available.
Fire Fighting Media SMALL FIRE: Use DRY chemical powder.
and Instructions LARGE FIRE: Use water spray, fog or foam. Do not use water jet.
Special Remarks on As with most organic solids, fire is possible at elevated temperatures
Fire Hazards
Special Remarks on Explosion Fine dust dispersed in air in sufficient concentrations, and in the presence of an ignition source is a potential dust
Hazards explosion hazard.

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Section 6. Accidental Release Measures
Small Spill Use appropriate tools to put the spilled solid in a convenient waste disposal container. Finish cleaning by
spreading water on the contaminated surface and dispose of according to local and regional authority
requirements.
Large Spill Use a shovel to put the material into a convenient waste disposal container. Finish cleaning by spreading water
on the contaminated surface and allow to evacuate through the sanitary system.
Hexanoic Acid, Sodium Salt

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Section 7. Handling and Storage
Precautions Keep away from heat. Keep away from sources of ignition. Ground all equipment containing material. Do not
breathe dust. Wear suitable protective clothing. In case of insufficient ventilation, wear suitable respiratory
equipment. If you feel unwell, seek medical attention and show the label when possible. Avoid contact with skin
and eyes. Keep away from incompatibles such as oxidizing agents.
Storage Keep container tightly closed. Keep container in a cool, well-ventilated area. Do not store above 8°C (46.4°F).
Refrigerate.

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Section 8. Exposure Controls/Personal Protection
Engineering Controls Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below
recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to
airborne contaminants below the exposure limit.
Personal Protection Splash goggles. Lab coat. Dust respirator. Be sure to use an approved/certified respirator or equivalent.
Gloves.
Personal Protection in Case of Splash goggles. Full suit. Dust respirator. Boots. Gloves. A self contained breathing apparatus should be used
a Large Spill 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 9. Physical and Chemical Properties
Physical state and appearance Solid. (Powdered solid.) Odor Not available.
Not available.
Taste
Molecular Weight 138.14 g/mole
Not available.
Color
Not available.
pH (1% soln/water)
Boiling Point Not available.
Melting Point Not available.
Critical Temperature Not available.
Specific Gravity Not available.
Not applicable.
Vapor Pressure
Vapor Density Not available.
Not available.
Volatility
Odor Threshold Not available.
Water/Oil Dist. Coeff. Not available.
Ionicity (in Water) Not available.
Dispersion Properties See solubility in water.
Solubility Soluble in cold water, hot water.

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Section 10. Stability and Reactivity Data
Stability The product is stable.
Instability Temperature Not available.
Conditions of Instability Excess heat, incompatible materials
Incompatibility with various Reactive with oxidizing agents.
substances
Corrosivity Not available.
Hexanoic Acid, Sodium Salt
Special Remarks on Not available.
Reactivity
Special Remarks on Not available.
Corrosivity
Polymerization Will not occur.

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Section 11. Toxicological Information
Routes of Entry Inhalation. Ingestion.
Toxicity to Animals LD50: Not available.
LC50: Not available.
Chronic Effects on Humans Not available.
Other Toxic Effects on Hazardous in case of skin contact (irritant), of inhalation.
Humans Slightly hazardous in case of ingestion.
Special Remarks on Not available.
Toxicity to Animals
Special Remarks on Not available.
Chronic Effects on Humans
Special Remarks on other Acute Potential Health Effects:
Toxic Effects on Humans Skin: Causes skin irritation.
Eyes: Causes eye irritation.
Inhalation: Causes respiratory tract and mucous membrane irritation.
Ingestion: May be harmful if swallowed. May affect behavior'/central nervous system (irritabililtiy, confusion,
convulsions), blood (changes in blood serum composition).
Chronic Potential Health Effects:
Ingestion: Repeated or prolonged ingestion may affect behavior/central nevous system
Note: The above toxicological information was extrapolated from Hexanoic acid.

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Section 12. Ecological Information
Ecotoxicity Not available.
Not available.
BOD5 and COD
Possibly hazardous short term degradation products are not likely. However, long term degradation products may
Products of Biodegradation
arise.
Toxicity of the Products The product itself and its products of degradation are not toxic.
of Biodegradation
Special Remarks on the Not available.
Products of Biodegradation

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Section 13. Disposal Considerations
Waste Disposal Waste must be disposed of in accordance with federal, state and local environmental
control regulations.
Hexanoic Acid, Sodium Salt

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Section 14. Transport Information
DOT Classification Not a DOT controlled material (United States).
Identification Not applicable.
Not applicable.
Special Provisions for
Transport
DOT (Pictograms)

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Section 15. Other Regulatory Information and Pictograms
TSCA 8(b) inventory: Hexanoic Acid, Sodium Salt
Federal and State
Regulations
California California prop. 65: This product contains the following ingredients for which the State of California has found
to cause cancer which would require a warning under the statute: No products were found.
Proposition 65
Warnings
California prop. 65: This product contains the following ingredients for which the State of California has found
to cause birth defects which would require a warning under the statute: No products were found.
Other Regulations EINECS: This product is on the European Inventory of Existing Commercial Chemical Substances.
Other Classifications WHMIS (Canada) Not controlled under WHMIS (Canada).
DSCL (EEC) R36/37/38- Irritating to eyes, S26- In case of contact with eyes, rinse
respiratory system and skin. immediately with plenty of water and seek
medical advice.
S36- Wear suitable protective clothing.
Health Hazard
HMIS (U.S.A.) 2 National Fire Protection
1 Flammability
1 Association (U.S.A.)
Fire Hazard
2 0 Reactivity
Health
Reactivity
0
Specific hazard
Personal Protection
E
WHMIS (Canada)
(Pictograms)
DSCL (Europe)
(Pictograms)
TDG (Canada)
(Pictograms)
ADR (Europe)
(Pictograms)
Hexanoic Acid, Sodium Salt
Protective Equipment
Gloves.
Lab coat.
Dust respirator. Be sure to use an
approved/certified respirator or
equivalent.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

制备方法

气相色谱有机合成原料

合成制备方法

具体步骤未详述。

用途简介

暂无内容。

用途

有机合成原料。

反应信息

• 作为反应物：
  描述：

  sodium caproate 在 盐酸 作用下， 以 水 为溶剂， 以92%的产率得到己酸
  参考文献：
  名称：

  一种绿色，可持续的无膦NHC钌催化剂，用于将醇选择性氧化为水中的羧酸†

  摘要：

  在这项工作中，我们提出了一种在温和的反应条件下使用不含膦的NHC-钌催化剂将伯醇选择性脱氢氧化为羧酸的新型催化体系。使用这种催化系统，可以在水性介质中将多种伯醇分别转化为羧酸，而无需使用任何其他氧化剂。该反应中唯一的副产物是分子氢。这种新颖的合成方案可用于直接氧化具有侧链伯醇基团的生物活性单糖和聚合物。从环境的观点来看，使用水作为溶剂和氧供体以及不存在任何有毒的氧化剂使得这种原子经济的反应变得令人感兴趣。

  DOI：

  10.1039/c5dt01358e
• 作为产物：
  描述：

  己酸 在 4-二甲氨基吡啶 、 BDMDAP 、 二甲基二氯化锡 、 N,N'-二环己基碳二亚胺 作用下， 以 N-甲基吡咯烷酮 、 二氯甲烷 、 水 、 溶剂黄146 为溶剂， 反应 172.5h， 生成 sodium caproate
  参考文献：
  名称：

  环磷脂酸的合成和水解稳定性：对合成和原始细胞研究的影响

  摘要：

  环磷脂酸 (cPA) 是具有治疗潜力的生物活性化合物，但供不应求。我们描述了采用有效的环磷酸化程序的 cPA 的稳健合成，并报告了它们的水解特性——这应该有助于研究它们的生物学特性以及作为合理的原始细胞和合成细胞成分。

  DOI：

  10.1039/d2cc00292b
• 作为试剂：
  描述：

  methyl (2R)-2-[(2S,3S)-3-{(1R)-1-(t-butyldimethylsilyloxy)ethyl}-4-oxoazetidin-2-yl]propionate 在 吡啶 、 4-二甲氨基吡啶 、 lithium hydroxide 、 四(三苯基膦)钯 、 N-fluoro-N-(exo-2-norbornyl)-p-toluenesulfonamide 、 三氟化硼乙醚 、 四丁基氟化铵 、 sodium caproate 、 溶剂黄146 、 三乙胺 、 三苯基膦 、 己酸 、 lithium diisopropyl amide 、 亚磷酸三乙酯 作用下， 以 四氢呋喃 、 二氯甲烷 、 乙酸乙酯 、 乙腈 、 xylene 为溶剂， 生成
  参考文献：
  名称：

  Wildonger, Kenneth J.; Leanza, William J.; Ratcliffe, Ronald W., Heterocycles, 1995, vol. 41, # 9, p. 1891 - 1900

  摘要：

  DOI：

文献信息

• BORON-CONTAINING SMALL MOLECULES
  申请人：Xia Yi

  公开号：US20100256092A1

  公开（公告）日：2010-10-07

  This invention relates to, among other items, 6-substituted benzoxaborole compounds and their use for treating bacterial infections.

  这项发明涉及6-取代苯硼酯化合物等物品，以及它们用于治疗细菌感染的用途。
• Acyloxymethyl Carbonochloridates. New Intermediates in Prodrug Synthesis
  作者：Michael Folkmann、Frantz J. Lund

  DOI：10.1055/s-1990-27124

  日期：——

  The synthesis of a number of stable acyloxymethyl carbonochloridates 7 has been accomplished in four steps from chloromethyl carbonochloridate 3. Each step has been optimized with propanoyloxymethyl carbonochloridate 7c as a model compound (64% overall yield). Diethyl ether-boron trifluoride catalyzes the conversion of carbonothioate 6cc to the carbonochloridate 7c by chlorination with sulfuryl chloride. Acylation of a few compounds containing hydroxy or amino groups by 7c is described.

  已通过四步反应从氯甲基碳酰氯3合成了一系列稳定的乙酰氧甲基碳酰氯化合物7。以丙酰氧甲基碳酰氯7c作为模型化合物，对每一步反应进行了优化（总产率为64%）。二乙醚-三氟化硼催化硫代碳酸酯6cc通过硫酰氯氯化转化为碳酰氯7c。介绍了7c对含有羟基或氨基的少数化合物的酰化反应。
• B-LACTAMASE INHIBITOR PICOLINE SALT
  申请人：Cubist Pharmaceuticals, Inc.

  公开号：US20150094472A1

  公开（公告）日：2015-04-02

  Provided herein are intermediates useful in the synthesis of β-lactamase inhibitors, and methods of making said intermediates and β-lactamase inhibitors.

  提供的是用于合成β-内酰胺酶抑制剂的中间体，以及制造所述中间体和β-内酰胺酶抑制剂的方法。
• Practical Preparation of Esters and Thioacetates from Alkyl Halides and Carboxylates or Thioacetate Catalyzed by PEG400 without Solvent
  作者：Yu‐Qing Cao、Guo‐Qiang Wu、Ya‐Bin Li、Zhi Dai、Bao‐Hua Chen

  DOI：10.1080/00397910600941380

  日期：2006.11.1

  Abstract Carboxylic esters and thioacetates were conveniently prepared in good to excellent yields under mild conditions by the reaction of alkyl halides with sodium carboxylates or sodium thioacetate catalyzed by PEG400 in the absence of solvents.

  摘要 在没有溶剂的情况下，通过烷基卤与羧酸钠或硫代乙酸钠在 PEG400 的催化下反应，可以在温和条件下以良好到优异的收率方便地制备羧酸酯和硫代乙酸盐。
• [EN] BORON-CONTAINING SMALL MOLECULES<br/>[FR] PETITES MOLECULES CONTENANT DU BORE
  申请人：ANACOR PHARMACEUTICALS INC

  公开号：WO2011094450A1

  公开（公告）日：2011-08-04

  Compounds, pharmaceutical formulations, and methods of treating anti-inflammatory conditions and/or helminth-associated diseases are disclosed.

  公开了化合物、药物配方以及治疗抗炎条件和/或蠕虫相关疾病的方法。

表征谱图