145080-95-1

• 常用中文名：(S)-(-)-2-异氰酰基戊二酸二乙酯
• 常用英文名：(S)-(-)-2-HYDROXY-3,3-DIMETHYLBUTYRICACID
• CAS号：145080-95-1
• 分子式：C₁₀H₁₅NO₅
• 分子量：229.23000
• 发布时间：2018-07-31 20:46:13
• 更新时间：2024-04-02 23:44:36

名称

• 中文名: (S)-(-)-2-异氰酰基戊二酸二乙酯
• 英文名: diethyl (2S)-2-isocyanatopentanedioate
• 英文别名: (S)-(-)-2-Isocyanatopentanedioic Acid Diethyl Ester; N-carbonyl-L-glutamic acid diethyl ester; diethyl (2S)-2-isocyanatoglutarate; N-Carbonyl-L-glutaminsaeure-diaethylester; (S)-(-)-2-Isocyanatoglutaric Acid Diethyl Ester; Diethyl (S)-(-)-2-Isocyanatopentanedioate; I0468; Diethyl (S)-(-)-2-Isocyanatoglutarate; (S)-2-Isocyanato-glutarsaeure-diaethylester

物化性质

• 密度: 1.13g/cm3
• 沸点: 289.3ºC at 760mmHg
• 分子式: C₁₀H₁₅NO₅
• 分子量: 229.23000
• 闪点: 114ºC
• 精确质量: 229.09500
• PSA: 82.03000
• LogP: 0.59720
• 外观性状: 极淡的黄色 -黄色透明液体
• 蒸汽压: 0.002mmHg at 25°C
• 储存条件:

  保存方法：冰箱内

• 分子结构:

  1、摩尔折射率：56.64

  2、摩尔体积（cm³/mol）：201.4

  3、等张比容（90.2K）：500.5

  4、表面张力（dyne/cm）：38.1

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：22.45

  7、单一同位素质量：229.095023 Da

  8、标称质量：229 Da

  9、平均质量：229.2298 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2

  2.氢键供体数量:0

  3.氢键受体数量:6

  4.可旋转化学键数量:9

  5.互变异构体数量:无

  6.拓扑分子极性表面积82

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:283

  10.同位素原子数量:0

  11.确定原子立构中心数量:1

  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：未确定

  2. 密度（g/mL, 20 ℃ ）： 1，13

  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 10mmHg）：151

  7. 折射率：-43.5º

  8. 闪点（ºF）：

  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：未确定

MSDS

Diethyl (S)-(-)-2-Isocyanatoglutarate Revision number: 5 SAFETY DATA SHEET Section1. IDENTIFICATION Product name:Diethyl (S)-(-)-2-Isocyanatoglutarate Revision number:5 Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDSNot classified HEALTH HAZARDS Acute toxicity (Oral)Category 4 Category 4 Acute toxicity (Inhalation) Skin corrosion/irritationCategory 2 Category 2A Serious eye damage/eye irritation Specific target organ toxicityRespiratory tract irritation - Single exposure [Category 3] ENVIRONMENTAL HAZARDSNot classified GHS label elements, including precautionary statements Pictograms or hazard symbols Warning Signal word Hazard statementsHarmful if swallowed or if inhaled Causes skin irritation Causes serious eye irritation May cause respiratory irritation Precautionary statements: Avoid breathing dust/fume/gas/mist/vapours/spray. [Prevention] 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/eye protection/face protection. Diethyl (S)-(-)-2-Isocyanatoglutarate Section2. HAZARDS IDENTIFICATION [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 IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. IF ON SKIN: Gently wash with plenty of soap and water. If skin irritation occurs: Get medical advice/attention. Take off contaminated clothing and wash before reuse. Call a POISON CENTER or doctor/physician if you feel unwell. [Storage]Store in a well-ventilated place. Keep container tightly closed. Store locked up. [Disposal]Dispose of contents/container through a waste management company authorized by the local government. Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Diethyl (S)-(-)-2-Isocyanatoglutarate Components: Percent:>97.0%(GC) CAS Number:145080-95-1 Synonyms:Diethyl (S)-(-)-2-Isocyanatopentanedioate , (S)-(-)-2-Isocyanatoglutaric Acid Diethyl Ester , (S)-(-)-2-Isocyanatopentanedioic Acid Diethyl Ester Chemical Formula:C10H15NO5 Section4. 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. Eye contact:Rinse cautiously with water for several minutes. Remove contact lenses, if present 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. A rescuer should wear personal protective equipment, such as rubber gloves and air- Protection of first-aiders: tight goggles. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, water spray, carbon dioxide. media: Unsuitable extinguishing Solid streams of water media: Specific hazards arising 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: Remove movable containers if safe to do so. Special protectiveWhen extinguishing fire, be sure to wear personal protective equipment. equipment for firefighters: Section6. ACCIDENTAL RELEASE MEASURES Personal precautions,Use extra personal protective equipment (self-contained breathing apparatus). Keep protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non- emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc. Environmental precautions: Prevent product from entering drains. Diethyl (S)-(-)-2-Isocyanatoglutarate Section6. ACCIDENTAL RELEASE MEASURES Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust). containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected up: material should be promptly disposed of, in accordance with appropriate laws and regulations. Section7. HANDLING AND STORAGE Precautions for safe handling Technical measures:Handling is performed in a well ventilated place. Wear suitable protective equipment. Prevent generation of vapour or mist. Wash hands and face thoroughly after handling. 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. Conditions for safe storage, including any incompatibilities Storage conditions:Keep container tightly closed. Store in a refrigerator. Store under inert gas. Store locked up. Store away from incompatible materials such as oxidizing agents. Heat-sensitive, Air-sensitive Comply with laws. Packaging material: Section8. 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: Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied air respirator, etc. Use respirators approved under appropriate government standards and follow local and national regulations. Impervious gloves. Hand protection: Eye protection:Safety goggles. A face-shield, if the situation requires. Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Liquid Form:Clear Very pale yellow - Yellow Colour: Odour:No data available pH: No data available Melting point/freezing point:No data available Boiling point/range:151°C/1.3kPa Flash point:No data available Flammability or explosive limits: Lower:No data available Upper:No data available Relative density:1.13 Solubility(ies): [Water]No data available [Other solvents]No data available Section10. STABILITY AND REACTIVITY Chemical stability:Stable under proper conditions. Possibility of hazardous No special reactivity has been reported. reactions: Incompatible materials: Oxidizing agents Diethyl (S)-(-)-2-Isocyanatoglutarate Section10. STABILITY AND REACTIVITY Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx) products: Section11. TOXICOLOGICAL INFORMATION Acute Toxicity:No data available Skin corrosion/irritation: No data available Serious eyeNo data available damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: IARC =No data available NTP =No data available Reproductive toxicity:No data available Section12. ECOLOGICAL INFORMATION Ecotoxicity: No data available Fish: Crustacea:No data available No data available Algae: Persistence / degradability: No data available No data available Bioaccumulative potential(BCF): Mobility in soil Log Pow:No data available No data available Soil adsorption (Koc): Henry's LawNo data available constant(PaM3/mol): Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION Hazards Class:Does not correspond to the classification standard of the United Nations Not listed UN-No: Section15. 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. Diethyl (S)-(-)-2-Isocyanatoglutarate SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36-S37-S39
• 海关编码: 2929109000

合成路线

75-44-5 1118-89-4 ~96% 145080-95-1

文献：Nowick, James S.; Powell, Noel A.; Nguyen, Tram M.; Noronha, Glenn Journal of Organic Chemistry, 1992 , vol. 57, # 28 p. 7364 - 7366

75-44-5 ~% 145080-95-1

文献：Justus Liebigs Annalen der Chemie, , vol. 575, p. 217,230

海关

海关编码	2929109000
中文概述	2929109000. 其他异氰酸酯. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%