79887-16-4

• 常用中文名：4-正戊氧基苯乙酰
• 常用英文名：1-Eth-1-ynyl-4-(pentyloxy)benzene
• CAS号：79887-16-4
• 分子式：C₁₃H₁₆O
• 分子量：188.266
• 相关类别： 化学试剂 有机试剂 炔烃
• 发布时间：2018-06-23 16:50:40
• 更新时间：2024-01-02 12:15:05
• 下载msds

名称

• 中文名: 4-乙炔基苯戊醚
• 英文名: 1-Eth-1-ynyl-4-(pentyloxy)benzene
• 中文别名: 4-正戊氧基苯乙酰; 4-正戊氧基苯乙炔; (4-戊氧基苯基)乙炔
• 英文别名: 1-Eth-1-ynyl-4-(pentyloxy)benzene; 1-ethynyl-4-pentyloxybenzene; 4-n-Pentylphenylacetylene; 4-N-PENTYLOXYPHENYLACETYLENE; 1-Ethynyl-4-(pentyloxy)benzene; MFCD00173877; 4-Ethynylphenyl pentyl ether; 4-n-pentoxyphenylacetylene; Benzene, 1-ethynyl-4-(pentyloxy)-

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 271.1±23.0 °C at 760 mmHg
• 分子式: C₁₃H₁₆O
• 分子量: 188.266
• 闪点: 112.1±18.3 °C
• 精确质量: 188.120117
• PSA: 9.23000
• LogP: 4.44
• 蒸汽压: 0.0±0.5 mmHg at 25°C
• 折射率: 1.511
• 储存条件:

  存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。

• 稳定性:

  远离氧化物。

• 分子结构:

  1、 摩尔折射率：58.70

  2、 摩尔体积（m³/mol）：195.8

  3、 等张比容（90.2K）：482.0

  4、 表面张力（dyne/cm）：36.6

  5、 介电常数：

  6、 偶极距（10 ^-24cm ³）：

  7、 极化率：23.27

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:1

  4.可旋转化学键数量:6

  5.互变异构体数量:无

  6.拓扑分子极性表面积9.2

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:181

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：无色至灰黄色粉末。

  2. 密度（g/mL,25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：＞110

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：不能溶于水。

MSDS

Name: 1-Eth-1-ynyl-4-(pentyloxy)benzene 97% Material Safety Data Sheet Synonym: 4-n-Pentyloxyphenylacetylen CAS: 79887-16-4 Section 1 - Chemical Product MSDS Name:1-Eth-1-ynyl-4-(pentyloxy)benzene 97% Material Safety Data Sheet Synonym:4-n-Pentyloxyphenylacetylen Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 79887-16-4 1-Eth-1-ynyl-4-(pentyloxy)benzene 97% unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. 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. May be harmful if swallowed. Inhalation: May cause respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. Section 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Get medical aid. Wash mouth out with water. Inhalation: Remove from exposure and move to fresh air immediately. Notes to Physician: Treat symptomatically and supportively. 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. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 79887-16-4: Personal Protective Equipment Eyes: Not available. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: 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. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Liquid Color: colorless to yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: Not available. 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: Molecular Formula: C13H16O Molecular Weight: 188 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 79887-16-4 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-Eth-1-ynyl-4-(pentyloxy)benzene - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA No information available. IMO No information available. RID/ADR No information available. 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# 79887-16-4: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 79887-16-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 79887-16-4 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): Xn
• 风险声明 (欧洲): 22
• 安全声明 (欧洲): S24/25
• 海关编码: 2909309090

合成路线

540492-15-7 ~84% 79887-16-4

文献：Journal of Materials Chemistry, , vol. 22, # 17 p. 8394 - 8398

116223-55-3 ~% 79887-16-4

文献：Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, , vol. 348, p. 153 - 165

125151-55-5 ~% 79887-16-4

文献：Bulletin of the Chemical Society of Japan, , vol. 63, # 4 p. 1020 - 1025

110-53-2 ~% 79887-16-4

文献：Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, , vol. 348, p. 153 - 165

30752-18-2 ~% 79887-16-4

文献：Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, , vol. 364, p. 711 - 718

39905-50-5 ~% 79887-16-4

文献：Journal of Chemical Physics, , vol. 118, # 15 p. 7046 - 7061

540-38-5 ~% 79887-16-4

文献：Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, , vol. 348, p. 153 - 165

106-41-2 ~% 79887-16-4

文献：Molecular Crystals and Liquid Crystals, , vol. 411, p. 93/[1135]-102/[1144]

628-17-1 ~% 79887-16-4

文献：Molecular Crystals and Liquid Crystals, , vol. 411, p. 93/[1135]-102/[1144]

上下游产品

上游产品  8
540492-15-7 125151-55-5 110-53-2 30752-18-2
39905-50-5 540-38-5 106-41-2 628-17-1
下游产品  2
235112-66-0 179162-64-2

海关

海关编码	2909309090
中文概述	2909309090 其他芳香醚及其卤化衍生物、磺化、硝化衍生物（包括亚硝化衍生物）。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%