N-甲基-L-脯氨醇

N-甲基-L-脯氨醇 基本信息
CAS号 34381-71-0 分子式 C6H13NO
分子量 115.17400 精确质量 　115.10000
PSA 　23.47000 LogP 　0.01080
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等价的CAS号：

3554-65-2,30727-24-3,34381-71-0,99494-01-6
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
34381-71-0
3D弹球模型：
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分子式：
C6H13NO
分子量：
115.17400
中文名称：
N-甲基-L-脯氨醇
英文名称：
(1-Methylpyrrolidin-2-yl)methanol
中文别名：
N-甲基-L-脯氨醇;
(S)-(-)-N-甲基-2-吡咯烷甲醇;
(S)-N-甲基-2-吡咯烷甲醇;
(S)-(-)-1-甲基-2-吡咯烷甲醇
英文别名：
(1-Methylpyrrolidin-2-yl)methanol;
N-Methyl-L-prolinol;
[(2S)-1-methylpyrrolidin-2-yl]methanol;
(S)-(−)-1-Methyl-2-pyrrolidinemethanol;
(S)-(-)-1-Methyl-2-pyrrolidinemethanol
精确分子量/精确质量：
115.10000
极性分子表面积/PSA：
23.47000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00011727
EINECS：
251-981-9
PubChem：
24858272
BRN：
79851
InChI：
InChI=1/C6H13NO/c1-7-4-2-3-6(7)5-8/h6,8H,2-5H2,1H3/t6-/m1/s1

物化性质展开↓

外观与性状：
白色至淡黄色晶体粉末
密度：
0.968 g/mL at 25 °C(lit.)
沸点：
67-69 °C12 mm Hg(lit.)
闪点：
146 °F
折射率：
n20/D 1.469(lit.)

安全信息展开↓

海关代码：
2933990090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R36/37/38
安全说明：
S23-S24/25
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

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    ~87%

  • 34381-71-0

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  • 475-11-6

    N-甲基-L-脯氨酸

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    ~63%

  • 34381-71-0

    N-甲基-L-脯氨醇

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
    Product Name:      N-Methyl-L-prolinol    
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H227:        Combustible liquid    
    P210:        Keep away from heat/sparks/open flames/hot surfaces. No smoking    
    P280:        Wear protective gloves/protective clothing/eye protection/face protection    
    P370+P378A:        In case of fire:    
    P403+P235:        Store in a well ventilated place. Keep cool    
Section 3. Composition/information on ingredients.
    Ingredient name:        N-Methyl-L-prolinol    
    CAS number:        34381-71-0    
Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    
Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.
Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.
Section 7. Handling and storage
    This product should be handled only by, or under the close supervision of, those properly qualified
    Handling:
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels.    
Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.
Section 9. Physical and chemical properties
    Appearance:        Not specified    
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula: C6H13NO
    Molecular weight: 115.2
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.
Section 11. Toxicological information
    No data.
Section 12. Ecological information
    No data.
Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.
Section 14. Transportation information
    Non-harzardous for air and ground transportation.
Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2933990090

概述：
2933990090. 其他仅含氮杂原子的杂环化合物. 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:20.0%
申报要素：
品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
摘要/Summary：
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：32.95

2、   摩尔体积（cm3/mol）：118.3

3、   等张比容（90.2K）：281.9

4、   表面张力（dyne/cm）：32.2

5、   极化率：13.06

6、   介电常数：未确定

计算化学数据

1.疏水参数计算参考值（XlogP）:0.1

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:1

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:8

8.表面电荷:0

9.复杂度:74.9

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

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