6-羟基己酸 | 1191-25-9

• 物质功能分类: 化学试剂 - 有机试剂 - 脂肪酸
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羟基酸及其衍生物
• 中文名称: 6-羟基己酸
• 英文名称: 6-Hydroxyhexanoic acid
• 英文别名: 6-hydroxycaproic acid
• CAS: 1191-25-9
• 化学式: C₆H₁₂O₃
• 分子量: 132.159
• InChiKey: IWHLYPDWHHPVAA-UHFFFAOYSA-N

物化性质

• 熔点：
  38-40 °C
• 沸点：
  113-116 °C
• 密度：
  0.981
• 闪点：
  >110°C
• LogP：
  -0.191 (est)
• 物理描述：
  Solid
• 保留指数：
  2540.1
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，也未有已知危险反应。应避免与氧化物、水分/潮湿及热接触。

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  9
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  C
• 安全说明：
  S24/25
• 危险类别码：
  R34
• 海关编码：
  2918199090
• 危险品运输编号：
  UN 1760 8
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  密封，在-20°C下保存

SDS

Name:	6-Hydroxycaproic acid 95% Material Safety Data Sheet
Synonym:	None Known
CAS:	1191-25-9

Section 1 - Chemical Product MSDS Name:6-Hydroxycaproic acid 95% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1191-25-9	6-Hydroxycaproic acid	95%	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Hygroscopic (absorbs moisture from the air).The toxicological properties of this material have not been fully investigated.
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. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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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.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. 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 dry area. Deep freeze (below -20C). Store protected from moisture.

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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# 1191-25-9: 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. 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white - waxy
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 113 - 116 deg C
Freezing/Melting Point: 38 - 40 deg C
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: 0.981
Molecular Formula: OH(CH2)5COOH
Molecular Weight: 132.0822

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Hygroscopic: absorbs moisture or water from the air. Low melting point solid.
Conditions to Avoid:
Dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1191-25-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-Hydroxycaproic acid - 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# 1191-25-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1191-25-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1191-25-9 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

制备方法与用途

6-羟基己酸是一种羧酸类衍生物，可发生环化反应生成己内酯。聚己内酯是一种人工合成的聚酯类生物高分子材料，其生物相容性良好，并对甾体类药物具有良好的透过性和兼容性，表现出较为满意的药物释放行为。

反应信息

• 作为反应物：
  描述：

  6-羟基己酸 在 葡萄糖 、 氧气 作用下， 以 aq. phosphate buffer 为溶剂， 生成 1,6-己二醇
  参考文献：
  名称：

  从头设计级联生物催化一锅法合成环己烷中的1,6-己二醇

  摘要：

  1,6-己二醇（HDO）是聚合物工业中的重要前体。当前生产HDO的工业路线涉及以环己烷（CH）为起始原料的能源密集型和危险的多级（四锅四步）化学反应，这会导致严重的环境问题。在这里，我们报道了在温和条件下以一锅一步的方式将CH生物转化为HDO的生物催化级联过程的发展。这种级联生物催化是通过使用由三个大肠杆菌细胞模块组成的微生物联盟来进行的，每个模块都包含必需的酶。并行设计具有指定功能的细胞模块，然后组合以构建用于生物转化的大肠杆菌聚生体。工程包含相应细胞模块的大肠杆菌联合体不仅将CH或环己醇有效地转化为HDO，而且将其他环烷烃或环烷醇有效地转化为相关的二元醇。总之，新开发的生物催化工艺为制造HDO和相关二元醇的当前工业工艺提供了有希望的替代方法。

  DOI：

  10.1039/d0gc02600j
• 作为产物：
  描述：

  1,6-己二醇 在 sodium hydroxide 作用下， 以 水 为溶剂， 70.0 ℃ 、4.0 MPa 条件下， 反应 1.0h， 以93%的产率得到6-羟基己酸
  参考文献：
  名称：

  的C有氧氧化4 -C 6 α，ω二醇过度氧化锆负载（BI）金属催化剂中游离碱的培养基的二元酸†

  摘要：

  脂族α，ω-二醇的氧化是生产有价值的α，ω-二酸或ω-羟基酸用于各种聚合物合成的潜在有趣途径。1,4-丁二醇（BDO），1,5-戊二醇（PDO）和1,6-己二醇（HDO）特别吸引人，因为它们可以从木质纤维素生物质中获得。在70 bar或90°C的氧化锆上，在40 bar的空气中，在一组Au，Pt，Au-Pt和Au-Pd催化剂上，在水中研究了这些二醇的水有氧氧化成相应的二酸。随着氧化的进行，金属催化剂的性质影响了产物的分布。连接末端醇基的碳链越长，二酸的产率越高。与Au–Pt / ZrO相比，BDO，PDO和HDO的琥珀酸，戊二酸和己二酸的最佳产率分别达到83％，84％和96％2。在反应的早期，有一些证据表明α，ω-羟醛会脱羰。与HDO相比，1,2,6-己三醇中羟基取代基的存在显着降低了氧化速率。此外，在中等碱性介质（NaOH /二醇= 2）中，相对于Au / ZrO 2（90-93％），P

  DOI：

  10.1039/c9nj01695c
• 作为试剂：
  描述：

  7,8,15,16-四氧杂二螺(5.2.5.2)十六烷 在 6-羟基己酸 、 ammonium cerium (IV) nitrate 作用下， 以95%的产率得到6-己内酯
  参考文献：
  名称：

  使用N-羟基邻苯二甲酰亚胺介导的Ce（NH 4）2（NO 3）6催化剂用分子氧将KA油氧化为己内酯

  摘要：

  在传统的Baeyer-Villiger氧化法中，通常采用过酸或过氧化氢作为氧化剂。当使用分子氧作为氧化剂时，牺牲试剂总是必不可少的，例如醛在反应后会转化为廉价的酸。在这项工作中，KA油（工业原料，环己醇和环己酮的混合物）已被分子氧使用N氧化为己内酯。-羟基邻苯二甲酰亚胺（NHPI）和硝酸铈铵（CAN）作为催化剂，其中的牺牲剂为环己醇，然后将其转化为环己酮，然后转化为己内酯而不是副产物。己内酯的选择性为98％，环己醇转化率为34％，当转化率达到46％时仍保持在90％。机理研究表明，CAN具有双功能作用，既可以作为环己醇氧化的自由基引发剂，也可以作为Baeyer-Villiger反应的路易斯酸。在Baeyer-Villiger氧化过程中，傅立叶变换红外光谱（FTIR）提示铈与环己酮之间的相互作用较弱，同时铈和过氧化氢产生的活性物种被FTIR分离并表征。

  DOI：

  10.1016/j.mcat.2019.01.013

文献信息

• DIHYDROPYRIDAZINE-3,5-DIONE DERIVATIVE AND PHARMACEUTICALS CONTAINING THE SAME
  申请人：CHUGAI SEIYAKU KABUSHIKI KAISHA

  公开号：US20160002251A1

  公开（公告）日：2016-01-07

  The present invention provides a dihydropyridazine-3,5-dione derivative or a salt thereof, or a solvate of the compound or the salt, a pharmaceutical drug, a pharmaceutical composition, a sodium-dependent phosphate transporter inhibitor, and a preventive and/or therapeutic agent for hyperphosphatemia, secondary hyperparathyroidism, chronic renal failure, chronic kidney disease, and arteriosclerosis associated with vascular calcification comprising the compound as an active ingredient, and a method for prevention and/or treatment.

  本发明提供了一种二氢吡啶嗪-3,5-二酮衍生物或其盐，或化合物或盐的溶剂化合物，一种药物，一种药物组合物，一种钠依赖性磷酸盐转运体抑制剂，以及作为活性成分的化合物的高磷血症、继发性甲状旁腺功能亢进症、慢性肾功能衰竭、慢性肾病和与血管钙化相关的动脉硬化的预防和/或治疗剂，以及预防和/或治疗的方法。
• Inhibitors of histone deacetylase
  申请人：——

  公开号：US20020177594A1

  公开（公告）日：2002-11-28

  Compounds having the formula 1 or therapeutically acceptable salts thereof, are histone deacetylase (HDAC) inhibitors. Preparation of the compounds, compositions containing the compounds, and treatment of diseases using the compounds are disclosed.

  具有以下化学式的化合物或其治疗上可接受的盐是组蛋白去乙酰化酶（HDAC）抑制剂。本文揭示了该化合物的制备、含有该化合物的组合物以及使用该化合物治疗疾病的方法。
• PROGRAMMABLE THERMORESPONSIVE GELS
  申请人：City of Hope

  公开号：US20200121598A1

  公开（公告）日：2020-04-23

  Provided herein, inter alia, are non-crosslinked polymers that possess thermoresponsive properties. These polymers possess a cleavable bond that breaks under certain conditions The disclosure also provides pharmaceutical compositions containing the polymers and therapeutic agents, methods for delivering the therapeutic agents, and kits, syringes, and catheters containing the polymer compositions and therapeutic agents.

  本文提供了具有热响应性能的非交联聚合物。这些聚合物具有在特定条件下断裂的可切割键。该公开还提供了含有这些聚合物和治疗剂的药物组合物、传递治疗剂的方法，以及含有聚合物组合物和治疗剂的工具包、注射器和导管。
• [EN] TETRAHYDROPYRIDOPYRIMIDINES AND TETRAHYDROPYRIDOPYRIDINES AS INHIBITORS OF HBSAG (HBV SURFACE ANTIGEN) AND HBV DNA PRODUCTION FOR THE TREATMENT OF HEPATITIS B VIRUS INFECTIONS<br/>[FR] TÉTRAHYDROPYRIDOPYRIMIDINES ET TÉTRAHYDROPYRIDOPYRIDINES COMME INHIBITEURS D'AG HBS (ANTIGÈNE DE SURFACE DU VIRUS DE L'HÉPATITE B) ET PRODUCTION D'ADN DE VHB POUR LE TRAITEMENT D'INFECTIONS PAR LE VIRUS DE L'HÉPATITE B
  申请人：HOFFMANN LA ROCHE

  公开号：WO2016177655A1

  公开（公告）日：2016-11-10

  The present invention provides tetrahydropyridopyrimidines and tetrahydropyridopyridines having the general formula (I) wherein R1, R2, U, W, X, Y and Z are as described herein, as inhibitors of HBsAg (HBV surface antigen) and HBV DNA production for the treatment and prophylaxis of hepatitis B virus infections.

  本发明提供了具有一般式(I)的四氢吡啶嘧啶和四氢吡啶吡啶，其中R1、R2、U、W、X、Y和Z如本文所述，作为乙型肝炎病毒表面抗原（HBsAg）和HBV DNA的抑制剂，用于治疗和预防乙型肝炎病毒感染。
• Reaction Discovery by Using a Sandwich Immunoassay
  作者：Julia Quinton、Sergii Kolodych、Manon Chaumonet、Valentina Bevilacqua、Marie-Claire Nevers、Hervé Volland、Sandra Gabillet、Pierre Thuéry、Christophe Créminon、Frédéric Taran

  DOI：10.1002/anie.201201451

  日期：2012.6.18

  Mmm, a reaction sandwich…︁ Using an immunoassay‐based technique able to monitor any kind of cross‐coupling reaction, a systematic and rapid evaluation of a large panel of random reactions was carried out. This approach led to the discovery of two new copper‐promoted reactions: a desulfurization reaction of thioureas leading to isoureas and a cyclization reaction leading to thiazole derivatives from

  嗯，反应夹心……︁使用基于免疫分析的技术能够监测任何种类的交叉偶联反应，对大量随机反应进行了系统，快速的评估。这种方法导致发现了两个新的铜促进的反应：硫脲的脱硫反应导致异脲，环化反应导致炔烃和N-羟基硫脲的噻唑衍生物。

表征谱图