烟酸己酯 | 23597-82-2

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 羧酸酯及其衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 烟酸己酯
• 中文别名: 烟酸正己酯；烟酸正已酯
• 英文名称: hexyl nicotinate
• 英文别名: Nicotinsaeure-hexylester；n-Hexyl nicotinate；hexyl pyridine-3-carboxylate
• CAS: 23597-82-2
• 化学式: C₁₂H₁₇NO₂
• mdl: MFCD00023587
• 分子量: 207.272
• InChiKey: RVYGVBZGSFLJKH-UHFFFAOYSA-N

物化性质

• 沸点：
  140°C
• 密度：
  1,02 g/cm3
• LogP：
  3.510
• 溶解度：
  0.00 M
• 保留指数：
  1593

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  15
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  39.2
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933399090
• 危险性防范说明：
  P264,P280,P302+P352+P332+P313+P362+P364,P305+P351+P338+P337+P313
• 危险性描述：
  H315,H319
• 储存条件：
  室温

SDS

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Section 1. Chemical Product and Company Identification
Hexyl Nicotinate
Common Name/
Trade Name
Hexyl Nicotinate

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Section 4. First Aid Measures
Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least
Eye Contact
15 minutes. Get medical attention if irritation occurs.
Wash with soap and water. Cover the irritated skin with an emollient. Get medical attention if irritation develops.
Skin Contact
Serious Skin Contact Not available.
Inhalation If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get
medical attention.
Not available.
Serious Inhalation
Do NOT induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an
Ingestion
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.
Not available.
Serious Ingestion

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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.
CLOSED CUP: >109°C (228.2°F).
Flash Points
Not available.
Flammable Limits
These products are carbon oxides (CO, CO2), nitrogen oxides (NO, NO2...).
Products of Combustion
Fire Hazards in Presence of Slightly flammable to flammable in presence of open flames and sparks, of heat.
Various Substances
Risks of explosion of the product in presence of mechanical impact: Not available.
Explosion Hazards in
Risks of explosion of the product in presence of static discharge: Not available.
Presence of Various
Substances
SMALL FIRE: Use DRY chemical powder.
Fire Fighting Media
LARGE FIRE: Use water spray, fog or foam. Do not use water jet.
and Instructions
Not available.
Special Remarks on
Fire Hazards
Not available.
Special Remarks on
Explosion Hazards

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Section 6. Accidental Release Measures
Absorb with an inert material and put the spilled material in an appropriate waste disposal.
Small Spill
Absorb with an inert material and put the spilled material in an appropriate waste disposal. Finish cleaning by
Large Spill
spreading water on the contaminated surface and allow to evacuate through the sanitary system.
Hexyl Nicotinate

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Section 7. Handling and Storage
Keep away from heat. Keep away from sources of ignition. Ground all equipment containing material. Do not
Precautions
breathe gas/fumes/ vapor/spray. Keep away from incompatibles such as oxidizing agents.
Keep container tightly closed. Keep container in a cool, well-ventilated area.
Storage

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Section 8. Exposure Controls/Personal Protection
Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their
Engineering Controls
respective threshold limit value. Ensure that eyewash stations and safety showers are proximal to the work-station
location.
Personal Protection Safety glasses. Lab coat. Gloves (impervious). Respiratory protection is not necessary for normal handling. Good
room ventilation or use of local exhaust (fume hood) is sufficient. Use a vapor respirator under conditions where
exposure to the substance is apparent (e.g. generation of high concentrations of mist or vapor, inadequate
ventilation, development of respiratory tract irritation), and engineering controls are not feasible. Be sure to use an
approved/certified respirator or equivalent.
Personal Protection in Case Splash goggles. Full suit. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a specialist
of a Large Spill BEFORE handling this product.
Exposure Limits Not available.

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Section 9. Physical and Chemical Properties
Liquid. Not available.
Physical state and O dor
appearance
Not available.
Taste
207.3 g/mole
Molecular Weight
Not available.
Color
Not available.
pH (1% soln/water)
147°C (296.6°F)
Boiling Point
Not available.
Melting Point
Not available.
Critical Temperature
1.02 (Water = 1)
Specific Gravity
Not available.
Vapor Pressure
Not available.
Vapor Density
Not available.
Volatility
Not available.
Odor Threshold
Not available.
Water/Oil Dist. Coeff.
Not available.
Ionicity (in Water)
Not available.
Dispersion Properties
Not available.
Solubility

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

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Section 11. Toxicological Information
Absorbed through skin. Eye contact.
Routes of Entry
Toxicity to Animals LD50: Not available.
LC50: Not available.
Chronic Effects on Humans Not available.
Slightly hazardous in case of skin contact (irritant), of ingestion, of inhalation.
Other Toxic Effects on
Humans
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:
Skin: May cause skin irritation.
Toxic Effects on Humans
Eyes: May cause eye irritation.
Inhalation: Inhalation of mist or vapor may cause respiratory tract irritation.
Ingestion: Expected to be a low hazard.

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

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

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Section 14. Transport Information
Not a DOT controlled material (United States).
DO T Cl assi fi cati on
Not applicable.
Identification
Not applicable.
Special Provisions for
Transport
Hexyl Nicotinate
DO T (Pi ctograms)

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Section 15. Other Regulatory Information and Pictograms
TSCA 8(b) inventory: Hexyl Nicotinate
Federal and State
Regulations
California prop. 65: This product contains the following ingredients for which the State of California has found to
California
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 (EINECS No.
245-767-4).
Canada: Listed on Canadian Domestic Substance List (DSL).
China: Not listed on National Inventory.
Japan: Not listed on National Inventory (ENCS).
Korea: Not listed on National Inventory (KECI).
Philippines: Not listed on National Inventory (PICCS).
Australia: Not listed on AICS.
WHMIS (Canada) Not controlled under WHMIS (Canada).
Other Classifications
This product is not classified according Not applicable.
DSCL (EEC)
to the EU regulations.
Health Hazard
HMIS (U.S.A.) 1 National Fire Protection
1 Flammability
1 Association (U.S.A.)
Fire Hazard
1 0 Reactivity
Health
Reactivity 0
Specific hazard
Personal Protection
B
WHMIS (Canada)
(Pictograms)
DSCL (Europe)
(Pictograms)
TDG(Canada)
(Pictograms)
ADR (Europe)
(Pictograms)
Protective Equipment
Gloves (impervious).
Hexyl Nicotinate
Lab coat.
Not applicable.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

概述

烟酸己酯可用作医药合成中的重要中间体。如果吸入烟酸己酯，请立即将患者移至空气新鲜处；若皮肤接触，应脱去污染衣物，并用肥皂水和清水彻底清洗皮肤，如有不适，请就医；如眼睛接触到烟酸己酯，应翻开眼睑，用流动清水或生理盐水冲洗，并立即寻求医疗帮助；如果吞咽了烟酸己酯，请漱口，并禁止催吐，应立即就医。

用途

除作为医药合成的中间体外，烟酸己酯还可用于制备铜（II）增效剂复合物。

反应信息

• 作为反应物：
  描述：

  烟酸己酯 在 perfluoro(cis-2-butyl-3-propyloxaziridine) 作用下， 以 氯仿 、 一氟三氯甲烷 为溶剂， 反应 0.5h， 以45%的产率得到3-Hexyloxycarbonyl-N-(perfluorobutanoyl)pyridinium-1-aminide
  参考文献：
  名称：

  Reactivity of perfluoro-(cis-2,3-dialkyloxaziridines) with heteroaromatic nitrogen compounds

  摘要：

  在特别温和的条件下，当全氟代二烷基氧杂环丁烷1与在2位带有取代基的吡啶衍生物2反应时，只能生成吡啶N-氧化物3。从在3位和4位被取代的吡啶出发，还会生成并分离得到先前未报道的N-全氟酰基吡啶季铵胺4，它们是固态稳定的化合物。从双吡啶底物以及吡嗪和喹喔啉起始物出发制备的双(吡啶季铵胺)9，也表现出相同的反应活性。这种现象揭示了氧杂环丁烷1既能充当胺化剂也能作为氧化剂的双重功能。

  DOI：

  10.1039/p19960002517
• 作为产物：
  描述：

  烟酸 在 吡啶 、 氯化亚砜 作用下， 生成 烟酸己酯
  参考文献：
  名称：

  Nicotinic Acid. Water-insoluble Esters and Amides

  摘要：

  DOI：

  10.1021/ja01223a028

文献信息

• Phosphoric Acid Mediated Light‐Induced Minisci C−H Alkylation of <i>N</i> ‐Heteroarenes
  作者：Songyang Jin、Xinxin Geng、Yujun Li、Ke Zheng

  DOI：10.1002/ejoc.202001538

  日期：2021.2.12

  A visible light‐intduced/phosphate‐mediated light‐induced Minisci‐type reaction under metal‐ and photocatalyst‐free condition was developed, which provided an efficient and environmentally friendly way to access functionalized N‐heteroarenes. The transformation underwent a radical pathway, and the diphenyl phosphate played a key role in the catalytic cycle via hydrogen bonding.

  在无金属和无光催化剂的条件下，开发了可见光诱导/磷酸盐介导的光致Minisci型反应，这为获得功能化的N-杂芳烃提供了一种有效且环保的方法。转化经历了自由基途径，而磷酸二苯酯通过氢键在催化循环中起着关键作用。
• 一种多配体金属配合物的制备方法及应用
  申请人：六盘水师范学院

  公开号：CN108948051A

  公开（公告）日：2018-12-07

  本发明公开了一种多配体金属配合物的制备方法及通过该方法制备的多配体金属配合物在协同萃取中的应用。其中制备方法，包括以下步骤：将短碳链酸性配体溶于溶剂，和金属离子水溶液恒温磁力搅拌反应，合成单配体金属配合物，溶于无水乙醇或无水甲醇中；过滤、旋蒸纯化；将纯化后的单配体金属配合物溶于溶剂中，加入短碳链含N配体，于恒温水浴中磁力搅拌反应；室温下静置6‑8天，即可获得多配体金属配合物针状单晶。本发明所提供的制备方法能够显著提高产率，可高达93.4％以上，且培养单晶方法简单易操作。制备的多配体金属配合物，从微观结构解释其协同萃取机理，以利于这些协萃体系更好地应用于非传统铜、镍、钴资源的湿法冶金工艺。
• Derivative of glucose and of vitamin F, compositions comprising it, uses and preparation process
  申请人：——

  公开号：US20040038912A1

  公开（公告）日：2004-02-26

  An O-acyl product derived from glucose which may be obtained by partial or total esterification of glucose and of vitamin F, comprising a mixture of esters, for example, monoesters, of glucose and of at least one acid chosen from linoleic acid, oleic acid, palmitic acid and stearic acid, compositions, for example, cosmetic and pharmaceutical compositions, comprising this novel derivative, and their use for improving the condition of head hair and/or other hairs, and, for example, for reducing and/or impeding the loss of head hair and/or other hairs, and/or for inducing and/or stimulating hair growth, as well as a process for preparing O-acyl derivatives mainly in position 6 of glucose, comprising preparing a mixed anhydride by reacting a carboxylic acid with a trimethylacetyl halide, followed by reacting said mixed anhydride formed with glucose.

  一种由葡萄糖衍生而来的O-酰基产物，可通过葡萄糖和维生素F的部分或完全酯化获得，包含例如葡萄糖和至少一种选自亚油酸、油酸、棕榈酸和硬脂酸的酸的酯混合物，例如单酯。该新型衍生物包含的组合物，例如化妆品和药物组合物，以及它们用于改善头发状况和/或其他毛发，例如用于减少和/或阻碍头发和/或其他毛发的脱落，和/或诱导和/或刺激头发生长和其他毛发生长的用途。此外，还包括一种制备葡萄糖6位上主要为O-酰基衍生物的方法，该方法包括通过与三甲基乙酰卤化物反应制备羧酸的混合酐，然后使形成的混合酐与葡萄糖反应。
• Use of tall oil pitch extract and compositions which contain it
  申请人：Lipofoods, S.L.

  公开号：EP2343061A1

  公开（公告）日：2011-07-13

  Use of the unsaponificable fraction of tall oil pitch in the preparation of a food, cosmetic and/or pharmaceutical composition for the treatment, care and/or prevention of a disease, disorder and/or condition associated with the 5-α-reductase activity.

  在食品、化妆品和/或药用组合物的制备中使用松节油焦油的不皂化部分，用于治疗、护理和/或预防与5-α-还原酶活性相关的疾病、紊乱和/或状况。
• METHOD FOR PRODUCING CARBOXYLIC ACID AMIDE
  申请人：Tomokawa Junichi

  公开号：US20130123505A1

  公开（公告）日：2013-05-16

  A carboxamide can be produced in a high yield by a method for producing a carboxamide, for example, represented by formula (4): (wherein R 1 and R 3 are as defined below), the method comprising a step of allowing a carboxylic acid ester represented by formula (1): (wherein R 1 represents an optionally substituented C 1 -C 20 hydrocarbon group or an optionally substituented C 3 -C 20 heterocyclic group, and R 2 represents an optionally substituented C 1 -C 20 hydrocarbon group), an amine represented by formula (2): R 3 —NH 2 (2) (wherein R 3 represents a hydrogen atom or an optionally substituented C 1 -C 20 hydrocarbon group), and a formamide compound represented by formula (3): (wherein R 3 is as defined above) to react in the presence of a metal alkoxide.

  通过一种生产羧酰胺的方法可以高产率生产羧酰胺，例如，如公式（4）所示的方法：（其中R1和R3如下定义），该方法包括允许由公式（1）表示的羧酸酯（其中R1表示可选取代的C1-C20烃基或可选取代的C3-C20杂环基，R2表示可选取代的C1-C20烃基），由公式（2）表示的胺：R3—NH2（2）（其中R3表示氢原子或可选取代的C1-C20烃基），以及由公式（3）表示的甲酰胺化合物（其中R3如上所定义）在金属烷氧化物存在下反应的步骤。

表征谱图