己基亚硝酸盐 | 638-51-7

• 物质功能分类: 有机原料 - 无机酸酯
• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 己基亚硝酸盐
• 中文别名: 亞硝酸己酯；亚硝酸己酯；亚硝酸乙酯
• 英文名称: 1-hexyl nitrite
• 英文别名: hexyl nitrite；n-hexyl nitrite
• CAS: 638-51-7
• 化学式: C₆H₁₃NO₂
• mdl: MFCD06797110
• 分子量: 131.175
• InChiKey: SGRWGISGVDVSJV-UHFFFAOYSA-N

物化性质

• 沸点：
  52 °C / 44mmHg
• 密度：
  0.88
• LogP：
  3.34
• 保留指数：
  960
• 稳定性/保质期：
  远离氧化物、还原剂、强碱、热源及火源。

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  9
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  38.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  3
• 安全说明：
  S16,S23,S24,S33,S36,S45
• 危险类别码：
  R20/22,R11
• 海关编码：
  2920909090
• 危险品运输编号：
  UN 1993
• 储存条件：
  存放在密封容器中，并放置在阴凉、干燥处。请将储存地点远离氧化剂，避免靠近火源，并将其冷藏保存。

SDS

Hexyl Nitrite Revision number: 5
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: Hexyl Nitrite

Revision number: 5

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS
Category 2
Flammable liquids
HEALTH HAZARDS
Category 4
Acute toxicity (Oral)
Acute toxicity (Dermal) Category 4
Category 4
Acute toxicity (Inhalation)
ENVIRONMENTAL HAZARDS Not classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal word Danger
Hazard statements Highly flammable liquid and vapour
Harmful if swallowed, in contact with skin or if inhaled
Precautionary statements:
Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
[Prevention]
Keep container tightly closed.
Use explosion-proof electrical/ventilating/lighting equipment. Take precautionary
measures against ignition by the static discharge and the spark.
Avoid breathing dust/fume/gas/mist/vapours/spray.
Use only outdoors or in a well-ventilated area.
Do not eat, drink or smoke when using this product.
Wash hands thoroughly after handling.
Wear protective gloves and eye/face protection.
[Response] IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
breathing. Call a POISON CENTER or doctor/physician if you feel unwell.
IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
Rinse mouth.
IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
skin with water/shower.
Wash contaminated clothing before reuse.
Call a POISON CENTER or doctor/physician if you feel unwell.
[Storage] Store in a well-ventilated place. Keep cool.
Hexyl Nitrite

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Section 2. HAZARDS IDENTIFICATION
[Disposal] Dispose of contents/container through a waste management company authorized by
the local government.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: Hexyl Nitrite
>95.0%(GC)
Percent:
CAS Number: 638-51-7
Chemical Formula: C6H13NO2

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
Rinse cautiously with water for several minutes. Remove contact lenses, if present
Eye contact:
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.
Protection of first-aiders: A rescuer should wear personal protective equipment, such as rubber gloves and air-
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, carbon dioxide.
media:
Unsuitable extinguishing Water (It may scatter and spread fire.)
media:
Specific hazards arising Explosion risk in case of fire. Fight fire remotely due to the risk of explosion.
Take care as it may decompose upon combustion or in high temperatures to
from the chemical:
generate poisonous fume.
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Keep containers cool by
spraying with water. Eliminate all ignition sources if safe to do so.
When extinguishing fire, be sure to wear personal protective equipment.
Special protective
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use personal protective equipment. Keep people away from and upwind of spill/leak.
protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
emergency procedures: around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Absorb spilled material in dry sand or inert absorbent before recovering it into an
containment and cleaning airtight container. In case of large amount of spillage, contain a spill by bunding.
up: Adhered or collected material should be promptly disposed of, in accordance with
appropriate laws and regulations.
Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in
case of a fire. Use spark-proof tools and explosion-proof equipment.
hazards:

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Hexyl Nitrite

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Section 7. HANDLING AND STORAGE
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Be careful not to cause leakage, overflow, or dispersion. Steam should not be
generated unnecessarily. Keep away from heat/sparks/open flame/hot surfaces. -No
smoking. Take measures to prevent the build up of electrostatic charge. Use
explosion-proof equipment. Avoid shock and friction. Wash hands and face before
breaks and immediately after handling the product.
Use a closed system if possible. Use a ventilation, local exhaust if vapour or aerosol
will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
May develop pressure. Open carefully.
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in an explosion-poof refregerator.
Store under inert gas.
Be sure not to give the container unexpected impacts, such as falling down or falling
off.
Store away from incompatible materials such as oxidizing agents.
Heat-sensitive, Light-sensitive, Air-sensitive
Comply with laws.
Packaging material:

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Vapor respirator. Follow local and national regulations.
Protective gloves.
Hand protection:
Eye protection: Safety glasses. A face-shield, if the situation requires.
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Liquid
Form: Clear
Pale yellow - Yellow
Colour:
Odour: No data available
pH: No data available
Melting point/freezing point:No data available
Boiling point/range: 52°C/5.9kPa
Flash point: No data available
Flammability or explosive
limits:
Lower: No data available
Upper: No data available
Relative density: 0.88
Solubility(ies):
[Water] No data available
[Other solvents] No data available

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Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous May explosively decompose on heating, shock, friction, etc.
reactions:
Heat, Spark, Open flame, Static discharge, Shock, Friction
Conditions to avoid:
Incompatible materials: Oxidizing agents, Strong acids, Reducing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx)
products:

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Hexyl Nitrite

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Section 11. TOXICOLOGICAL INFORMATION
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
No data available
IARC =
NTP = No data available
No data available
Reproductive toxicity:

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobility in soil
Log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities and an expert of disposal. You may be able
to dissolve or mix material with a combustible solvent and little by little burn in a chemical incinerator equipped with
an afterburner and scrubber system. If a large amount of the substance is burned at a time, an explosion may
occur. Observe all federal, state and local regulations when disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: 3: Flammable liquid.
UN-No: 1993
Proper shipping name: Flammable liquid, n.o.s.
Packing group: II

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  己基亚硝酸盐 在 β-环糊精 作用下， 以 水 为溶剂， 生成 正己醇
  参考文献：
  名称：

  Iglesias, Emilia; Fernandez, Aurora, Journal of the Chemical Society. Perkin transactions II, 1998, # 7, p. 1691 - 1700

  摘要：

  DOI：
• 作为产物：
  描述：

  正己酸乙酯 在 乙醇 、 硫酸 、 sodium 、 sodium nitrite 作用下， 生成 己基亚硝酸盐
  参考文献：
  名称：

  Henry, Recueil des Travaux Chimiques des Pays-Bas, 1905, vol. 24, p. 332,337

  摘要：

  DOI：
• 作为试剂：
  描述：

  4-溴-3-硝基苯甲醛 在 四(三苯基膦)钯 、 tin(II) chloride dihdyrate 、 己基亚硝酸盐 、 三溴甲烷 、 sodium carbonate 作用下， 以 乙二醇二甲醚 、 乙醇 、 甲苯 为溶剂， 反应 41.58h， 生成 ethyl (E)-4-[3-(1-adamantyl)-4-benzyloxyphenyl]-3-bromocinnamate
  参考文献：
  名称：

  Analogues of Orphan Nuclear Receptor Small Heterodimer Partner Ligand and Apoptosis Inducer (E)-4-[3-(1-Adamantyl)-4-hydroxyphenyl]-3-chlorocinnamic Acid. 2. Impact of 3-Chloro Group Replacement on Inhibition of Proliferation and Induction of Apoptosis of Leukemia and Cancer Cell Lines

  摘要：

  The parent phenol of adapalene and its (E)-cinnamic acid analogue were found to induce cancer cell apoptosis but cause adverse systemic effects when administered to mice. In contrast, their respective 5-Cl- and 3-Cl-substituted analogues had their adverse effects mitigated without a comparable loss of cancer cell inhibitory activity. As a result, pharmacologic space in this region of the cinnamic phenyl ring scaffold was explored. Various substituents were introduced, and their effects on cancer, cell proliferation and viability were evaluated. Cinnamic acids having 3-Br, CN, NO2, NH2, OMe, and N-3 groups had activity comparable to that of 4-[3'-(1-adamantyl)-4'-hydroxyphenyl]-3-chlorocinnamic acid. A comparative molecular field analysis study indicated that introduction of an H-bond acceptor at position 3 of the central phenyl ring would favor inhibition of leukemia cell viability, and docking suggested its hydrogen bonding with a polar group in a small heterodimer partner homology model. The 3-CN, NO2, NH2, and OH analogues also inhibited MMTV-Wnt1 murine mammary stem cell viability.

  DOI：

  10.1021/jm2011436

文献信息

• Oxidation of Benzylic Alcohols and Ethers to Carbonyl Derivatives by Nitric Acid in Dichloromethane
  作者：Paolo Strazzolini、Antonio Runcio

  DOI：10.1002/ejoc.200390090

  日期：2003.2

  Nitric acid in dichloromethane may be successfully employed for the oxidation of benzylic alcohols and ethers to the corresponding carbonyl compounds. The proposed method proved to be of general applicability, affording very good yields of aldehydes and ketones and showing interesting chemoselectivity in many instances, allowing competitive aromatic nitration to be avoided, as well as − in the case

  二氯甲烷中的硝酸可成功用于将苄醇和醚氧化成相应的羰基化合物。所提出的方法被证明具有普遍适用性，醛和酮的收率非常好，并且在许多情况下显示出有趣的化学选择性，可以避免竞争性芳香硝化，以及 - 在醛的情况下 - 任何进一步氧化成羧酸. 该反应可能通过自由基机制进行，氧化过程中的活性物质是 NO2。在某些情况下观察到硝基酯的竞争性形成，而使用烯丙基和非苄基底物获得的结果不佳。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)
• Tris(substituted amino) sulfonium salts
  申请人：E. I. DuPont de Nemours and Company

  公开号：US03940402A1

  公开（公告）日：1976-02-24

  Trisaminosulfonium salts of the formula (R.sup.1 R.sup.2 N)(R.sup.3 R.sup.4 N)(R.sup.5 R.sup.6 N)S.sup.+ X.sup.- wherein the R groups are alkyl of 1-20 carbons and each alkyl has at least 2 alpha hydrogens and X is selected from the group (CH.sub.3).sub.3 SiF.sub.2, Cl, Br, I, CN, NCO, NCS NO.sub.2 and N.sub.3, are soluble in organic liquids. They are useful as polymerization catalysts and as reagents to replace other atoms or groups in organic compounds with F, Cl, Br, I, CN, NCO, NCS, NO.sub.2 or N.sub.3.

  Trisaminosulfonium盐的化学式为(R.sup.1 R.sup.2 N)(R.sup.3 R.sup.4 N)(R.sup.5 R.sup.6 N)S.sup.+ X.sup.-，其中R基为1-20碳原子的烷基，每个烷基至少有2个α-氢，X选自(CH.sub.3).sub.3 SiF.sub.2、Cl、Br、I、CN、NCO、NCS、NO.sub.2和N.sub.3，它们在有机液体中可溶。它们可用作聚合催化剂，并可用作试剂，用F、Cl、Br、I、CN、NCO、NCS、NO.sub.2或N.sub.3替换有机化合物中的其他原子或基团。
• [EN] PROCESS FOR THE PREPARATION OF ENANTIOMERICALLY ENRICHED 3-AMINOPIPERIDINE<br/>[FR] PROCÉDÉ DE PRÉPARATION D'UNE 3-AMINOPIPÉRIDINE ENRICHIE EN ÉNANTIOMÈRES
  申请人：REUTER CHEMISCHE APPBAU KG

  公开号：WO2014128139A1

  公开（公告）日：2014-08-28

  The present invention relates to a process for the preparation of enantiomerically enriched 3-aminopiperidine, and in particular of its R-enantiomer (R)-3-aminopiperidine. The invention also relates to an enantiomerically enriched intermediate of said process and to specific acid-addition salts of 3-aminopiperidine (hereinafter also APIP) that are useful for obtaining a single enantiomer of APIP, and to crystalline (R)-3-aminopiperidine-dihydrochloride-monohydrateand crystalline (S)-3-aminopiperidine-dihydrochloride-monohydrate.

  本发明涉及一种制备对映体富集的3-氨基哌啶的方法，特别是其R-对映体（R）-3-氨基哌啶。该发明还涉及该过程的对映体富集中间体，以及对3-氨基哌啶（以下简称APIP）的特定酸加盐，用于获得APIP的单一对映体，并且涉及结晶的（R）-3-氨基哌啶二盐酸盐一水合物和结晶的（S）-3-氨基哌啶二盐酸盐一水合物。
• New syntheses of thionitrites and their chemical reactivites
  作者：Shigeru Oae、Yong H. Kim、Daikichi Fukushima、K?ichi Shinhama

  DOI：10.1039/p19780000913

  日期：——

  with other nucleophiles such as thiols, sulphinic acids, alcohols, and secondary amines at ca.–5 °C. Treatment of thionitrites with other thiols or sulphinic acids was found to yield the corresponding unsymmetrical disulphides or thiolsulphonates in good yields. Similar treatment of thionitrites with secondary amines or alcohols gave the corresponding N-nitrosoamines, or disulphides and nitrites.

  通过硫醇与四氧化二氮（N 2 O 4）在温和条件下的反应，定量制备了芳基和烷基亚硫氰酸盐（RSNO）。通过在低温（例如0°C）下的红外光谱或紫外光谱或它们与亲核试剂的进一步反应生成已知的衍生物，鉴定出不稳定的亚硝酸盐。总结了这些亚硝酸盐的光谱数据，发现高反应性亚硝酸盐易于与其他亲核试剂，例如硫醇，亚磺酸，醇和仲胺，在约200℃下反应。–5°C。发现用其他硫醇或亚磺酸处理硫代亚硝酸盐可得到良好产率的相应的不对称二硫化物或硫代磺酸盐。用仲胺或醇类似地处理硫亚硝酸盐，得到相应的N-亚硝基胺或二硫化物和亚硝酸盐。
• The rotationally resolved electronic spectra of several conformers of 1-hexoxy and 1-heptoxy
  作者：Lily Zu、Jinjun Liu、Sandhya Gopalakrishnan、Terry A Miller

  DOI：10.1139/v04-056

  日期：2004.6.1

  Laser-induced fluorescence excitation spectra of five vibronic bands of 1-hexoxy and three bands of 1-heptoxy have been recorded in a jet-cooled environment. Experimental values of rotational constants for both the and states and components of the spin-rotational tensor for the state were obtained by an analysis of the partially resolved rotational structure of the vibronic bands. Comparing these experimental

  已在喷射冷却环境中记录了 1-己氧基的五个振动带和 1-庚氧基的三个带的激光诱导荧光激发光谱。通过对振动带的部分分辨旋转结构的分析，获得了 和 状态以及状态分量的旋转常数的实验值。将这些实验结果与量子化学计算进行比较，并使用较小烷氧基的相应分配作为指导，允许对带进行明确的构象分配。还讨论了对更大烷氧基的类似分配的扩展。关键词：电子光谱，有机自由基，燃烧，大气化学。