115651-77-9

• 常用中文名：(1R,2S)-2-二丁氨基-1-苯基-1-丙醇
• 常用英文名：(1R,2S)-2-(Dibutylamino)-1-phenyl-1-propanol
• CAS号：115651-77-9
• 分子式：C₁₇H₂₉NO
• 分子量：263.418
• 相关类别： 生物化工 氨基酸及其衍生物 氨基醇类衍生物
• 发布时间：2018-12-29 20:11:10
• 更新时间：2024-01-03 00:18:57

名称

• 中文名: (1R,2S)-2-(二丁氨基)-1-苯基-1-丙醇
• 英文名: (+)-N,N-Dibutylnorephedrin
• 中文别名: (1R,2S)-2-二丁氨基-1-苯基-1-丙醇
• 英文别名: MFCD00142689; (1R,2S)-2-(Dibutylamino)-1-phenylpropan-1-ol; (1R,2S)-2-(Dibutylamino)-1-phenyl-1-propanol; (+)-α-[1-(Dibutylamino)ethyl]benzyl Alcohol; Benzenemethanol, α-[(1S)-1-(dibutylamino)ethyl]-, (αR)-; (1R,2S)-2-DI-N-BUTYLAMINO-1-PHENYL-1-PROPANOL

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 373.6±30.0 °C at 760 mmHg
• 分子式: C₁₇H₂₉NO
• 分子量: 263.418
• 闪点: 139.9±21.2 °C
• 精确质量: 263.224915
• PSA: 23.47000
• LogP: 4.93
• 蒸汽压: 0.0±0.9 mmHg at 25°C
• 折射率: 1.510
• 储存条件:

  保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

• 稳定性:

  避免氧化物

• 分子结构:

  1、摩尔折射率：82.71

  2、摩尔体积（cm³/mol）：276.6

  3、等张比容（90.2K）：680.3

  4、表面张力（dyne/cm）：36.5

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：32.79

  7、单一同位素质量：263.224915 Da

  8、标称质量：263 Da

  9、平均质量：263.4183 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:2

  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23.5

  7.重原子数量:19

  8.表面电荷:0

  9.复杂度:205

  10.同位素原子数量:0

  11.确定原子立构中心数量:2

  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：黄绿色黏性液体

  2. 密度（g/mL,20℃）：0.944

  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,0.01KPa）：121

  7. 折射率：n20/D 1.501

  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（Pa,20ºC）：未确定

  12. 饱和蒸气压（KPa,20ºC）：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

Section I.Chemical Product and Company Identification Chemical Name (1R,2S)-(+)-alpha-[1-(N,N-Di-n-butylamino)ethyl]benzyl Alcohol Portland OR Synonym (1R,2S)-(+)-N,N-Di-n-butylnorephedrin Chemical Formula C 17 H 29 NO CAS Number 115651-77-9 (International) Section II.Composition and Information on Ingredients Toxicology Data Chemical NameCAS Number Percent (%)TLV/PEL (1R,2S)-(+)-alpha-[1-(N,N-Di-n-butylamino)ethyl]benzyl115651-77-9Min. 95.0Not available.Not available. Alcohol(GC,T) Section III.Hazards Identification Acute Health Effects Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system . Inflam m ation of the eye is characterized by redness, w atering, and itching. Skin inflam m ation is characterized by itching, scaling, reddening, or, occasionally, blistering. Follow safe industrial hygiene practices and alw ays w ear proper protective equipment when handling this compound. Chronic Health Effects CARCINOGENIC EFFECTS : Not available. MUTAGENIC EFFECTS : Not available. TERATOGENIC EFFECTS : Not available. DEVELOPMENTAL TOXICITY : Not available. There is no know n effect from chronic exposure to this product.Repeated or prolonged exposure to this com pound is not known to aggravate existing medical conditions. Section IV.First Aid Measures Eye Contact C heck for and rem ove any contact lenses. D O N O T use an eye ointm ent. Flush eyes w ith running w ater for a m inim um of 15 m inutes, occasionally lifting the upper and low er eyelids. Seek m edical attention. Treat sym ptom atically and supportively. Skin Contact A fter contact w ith skin, w ash im m ediately w ith plen ty of w ater. G ently and thoroughly w ash the contam inated skin w ith running w ater and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. C over the irritated skin w ith an em ollient. Seek m edical attention. Treat sym ptom atically and supportively. W ash any contaminated clothing before reusing. Inhalation If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or w aistband. If breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively. Ingestion IN D U C E V O M ITIN G by sticking finger in throat. Low er the head so that the vom it w ill not reenter the m outh and throat. Loosen tight clothing such as a collar, tie, belt, or w aistband. If the victim is not breathing, adm inister artificial respiration. Exam ine the lips and m outh to ascertain w hether the tissues are dam aged, a possible indication that the toxic m aterial w as ingested; the absence of such signs, how ever, is not conclusive. Seek im m ediate m edical attention and, if possible, show the chemical label. Treat symptomatically and supportively. Section V.Fire and Explosion Data Auto-Ignition FlammabilityNot available. Combustible. Flash PointsFlammable Limits Not available.Not available. Combustion Products These products are toxic carbon oxides (CO, CO2), nitrogen oxides (NO, NO2 ). Fire Hazards No specific information is available regarding the flammability of this compound in the presence of various materials. Explosion Hazards Risks of explosion of the product in presence of mechanical impact: Not available. Risks of explosion of the product in presence of static discharge: Not available. No additional information is available regarding the risks of explosion. Fire Fighting Media SMALL FIRE: Use DRY chemicals, CO2, water spray or foam. and Instructions LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet. Continued on Next Page 115651-77-9nal)(U.S.).ompany Identificationthyl]benzyl Page 2 Alcohol Section VI.Accidental Release Measures Spill Cleanup Irritating material. InstructionsK eep aw ay from heat and sources of ignition. M echanical exhaust required. Stop leak if w ithout risk. Finish cleaning the spill by rinsing any contam inated surfaces w ith copious am ounts of w ater. C onsult federal, state, and/or local authorities for assistance on disposal. Section VII.Handling and Storage Handling and Storage IRRITA N T. K eep aw ay from heat and sources of ignition. M echanical exhaust required. W hen not in use, tightly seal the container and store in a dry, cool place. A void excessive heat and light. D O N O T ingest. D o not breathe gas, fum es, Information vapor or spray. In case of insufficient ventilation, w ear suitable respiratory equipm ent. If ingested, seek m edical advice im m ediately and show the container or the label. Treat sym ptom atically and supportively. A void contact w ith skin and eyes. Always store away from incompatible compounds such as oxidizing agents. Section VIII.Exposure Controls/Personal Protection Engineering Controls Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their respective threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location. Personal Protection Splash goggles. Lab coat. V apor respirator. Boots. G loves. A M SH A /N IO SH approved respirator m ust be used to avoid inhalation of the product. Suggested protective clothing m ight not be sufficient; consult a specialist BEFO RE handling this product. Exposure Limits Not available. Section IX.Physical and Chemical Properties Physical state @ 20°CSolubility Liquid. Not available. Specific Gravity0.94 (water=1) Molecular WeightPartition Coefficient 263.42Not available. Boiling PointVapor Pressure 143 to 145°C (289.4 to 293°F) @ 2mmHgNot available. Melting PointVapor Density Not available.Not available. Refractive IndexVolatility Not available.Not available. Critical TemperatureOdor Not available.Not available. ViscosityTaste Not available.Not available. Section X.Stability and Reactivity Data Stability This material is stable if stored under proper conditions. (See Section VII for instructions) Conditions of Instability Avoid excessive heat and light. Incompatibilities Reactive with oxidizing agents. Section XI.Toxicological Information RTECS Number Not available. Routes of Exposure Eye contact. Inhalation. Ingestion. Skin contact. Toxicity Data Not available. Chronic Toxic EffectsCARCINOGENIC EFFECTS : Not available. MUTAGENIC EFFECTS : Not available. TERATOGENIC EFFECTS : Not available. DEVELOPMENTAL TOXICITY : Not available. There is no know n effect from chronic exposure to this product.Repeated or prolonged exposure to this com pound is not known to aggravate existing medical conditions. Acute Toxic Effects Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system . Inflam m ation of the eye is characterized by redness, w atering, and itching. Skin inflam m ation is characterized by itching, scaling, reddening, or, occasionally, blistering. Follow safe industrial hygiene practices and alw ays w ear proper protective equipment when handling this compound. Continued on Next Page (1R,2S)-(+)-alpha-[1-(N,N-Di-n-butylamino)ethyl]benzyl Page 3 Alcohol Section XII.Ecological Information Ecotoxicity Not available. Environmental Fate Not available. Section XIII.Disposal Considerations Waste Disposal Recycle to process, if possible. C onsult your local or regional authorities. You m ay be able to dissolve or m ix m aterial w ith a com bustible solvent and burn in a chem ical incinerator equipped w ith an afterburner and scrubber system . Observe all federal, state, and local regulations when disposing of this substance. Section XIV.Transport Information DOT Classification Not a DOT controlled material (United States). PIN Number Not applicable. Proper Shipping Name Not applicable. Packing Group (PG) Not applicable. DOT Pictograms Section XV.Other Regulatory Information and Pictograms TSCA Chemical InventoryT h is p r o d u c t is NOT o n t h e E P A T o x ic S u b s t a n c e s C o n t r o l A c t (T S C A ) in v e n t o r y . T h e f o llo w in g n o t ic e s a r e r e q u ir e d b y 4 0 (EPA)CFR 720.36 (C) for those products not on the inventory list: (i) These products are supplied solely for use in research and developm ent by or under the supervision of a technically qualified individual as defined in 40 CFR 720.0 et sec. (ii) The health risks of these products have not been fully determ ined. A ny inform ation that is or becom es available w ill be supplied on an MSDS sheet. WHMIS Classification WHMIS CLASS D-2A: Material causing other toxic effects (VERY TOXIC). (Canada) EINECS Number (EEC) Not available. EEC Risk Statements R36/37/38- Irritating to eyes, respiratory system and skin. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): 26-36
• WGK德国: 3
• 海关编码: 2922199090

合成路线

542-69-8 492-41-1 ~66% 115651-77-9

文献：Heaton, Steven B.; Jones, Graham B. Tetrahedron Letters, 1992 , vol. 33, # 132 p. 1693 - 1696

109-65-9 492-41-1 ~% 115651-77-9

文献：Journal of the Chemical Society, Chemical Communications, , # 17 p. 2009 - 2010

上下游产品

上游产品  3
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海关

海关编码	2922199090
中文概述	2922199090. 其他氨基醇及其醚，酯和它们的盐（但含一种以上含氧基的除外）. 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, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
Summary	2922199090. other amino-alcohols, other than those containing more than one kind of oxygen function, their ethers and esters; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%