4404-51-7

• 常用中文名：2-甲基丁基异硫氰氰酸酯
• 常用英文名：2-methylbutyl isothiocyanate
• CAS号：4404-51-7
• 分子式：C₆H₁₁NS
• 分子量：129.22300
• 发布时间：2018-04-03 08:00:00
• 更新时间：2025-08-25 19:48:23

名称

• 中文名: 2-甲基丁基异硫氰氰酸酯
• 英文名: 2-methylbutyl isothiocyanate
• 中文别名: 2-甲基丁基硫代异氰酸酯
• 英文别名: 1-Isothiocyanato-2-methylbutane; 2-Methyl-1-butyl isothiocyanate; MFCD00060414; 2-mehylbutyl isothiocyanate; 2-Methyl-butyl-isothiocyanat

物化性质

• 密度: 0.95
• 沸点: 84ºC
• 分子式: C₆H₁₁NS
• 分子量: 129.22300
• 精确质量: 129.06100
• PSA: 44.45000
• LogP: 2.13530
• 折射率: 1.484
• 储存条件:

  避光，通风干燥处，密封保存

• 稳定性:

  常温常压下稳定

• 分子结构:

  1、 摩尔折射率：40.20

  2、 摩尔体积（m³/mol）：140.4

  3、 等张比容（90.2K）：319.5

  4、 表面张力（dyne/cm）：26.8

  5、 极化率（10 ^-24cm ³）：15.93

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.3

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积44.4

  7.重原子数量:8

  8.表面电荷:0

  9.复杂度:94.7

  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:1

  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：无色液体

  2. 密度：不确定

  3. 相对蒸汽密度（g/mL,空气=1）：不确定

  4. 熔点（ºC）：不确定

  5. 沸点（ºC）：不确定

  6. 沸点（ºC,15mmHg）：84-86

  7. 折射率：不确定

  8. 闪点（ºC）：不确定

  9. 比旋光度（º）：不确定

  10. 自燃点或引燃温度（ºC）：不确定

  11. 蒸汽压（20ºC）：不确定

  12. 饱和蒸气压（kPa,60ºC）：不确定

  13. 燃烧热（KJ/mol）：不确定

  14. 临界温度（ºC）：不确定

  15. 临界压力（KPa）：不确定

  16. 油水（辛醇/水）分配系数的对数值：不确定

  17. 爆炸上限（%,V/V）：不确定

  18. 爆炸下限（%,V/V）：不确定

  19. 溶解性：不确定

MSDS

Name: 2-Methylbutyl isothiocyanate Material Safety Data Sheet Synonym: CAS: 4404-51-7 Section 1 - Chemical Product MSDS Name:2-Methylbutyl isothiocyanate Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 4404-51-7 2-Methylbutyl isothiocyanate 95+% unlisted Hazard Symbols: T Risk Phrases: 23/24/25 34 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Toxic by inhalation, in contact with skin and if swallowed. Causes burns. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin burns. Toxic in contact with skin. Ingestion: Causes gastrointestinal tract burns. Toxic if swallowed. Inhalation: Causes respiratory tract irritation. Toxic if inhaled. Chronic: Not available. Section 4 - FIRST AID MEASURES Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately. Skin: Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Get medical aid immediately. Wash mouth out with water. Inhalation: Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Notes to Physician: 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: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood. 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# 4404-51-7: 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: Pale yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 84 - 86 deg C @15mmHg 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: C6H11NS Molecular Weight: 129.23 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, strong bases, amines, reducing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Not available. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 4404-51-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 2-Methylbutyl isothiocyanate - 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 Shipping Name: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S.* Hazard Class: 6.1 (8) UN Number: 2927 Packing Group: II IMO Shipping Name: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S. Hazard Class: 6.1 (8) UN Number: 2927 Packing Group: II RID/ADR Shipping Name: TOXIC LIQUID, CORROSIVE, ORGANIC, N.O.S. Hazard Class: 6.1 (8) UN Number: 2927 Packing group: II Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: T Risk Phrases: R 23/24/25 Toxic by inhalation, in contact with skin and if swallowed. R 34 Causes burns. Safety Phrases: S 23 Do not inhale gas/fumes/vapour/spray. S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 4404-51-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 4404-51-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 4404-51-7 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

毒理学数据: 主要的刺激性影响 在皮肤上面：刺激皮肤和粘膜 在眼睛上面：刺激的影响，催泪效果 过敏作用：没有已知的敏化影响 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

• 风险声明 (欧洲): R23/24/25
• 安全声明 (欧洲): S45-S36-S37-S39
• 危险品运输编码: UN 2810
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 2930909090

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海关编码	2930909090
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