2,4,4-三甲基-1-己烯

2,4,4-三甲基-1-己烯 基本信息
CAS号 51174-12-0 分子式 C9H18
分子量 126.24381 精确质量  126.14085
PSA  0.00000 LogP  3.38880

基本信息 展开↓

CAS号:
51174-12-0
3D弹球模型:
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分子式:
C9H18
分子量:
126.24381
中文名称:
2,4,4-三甲基-1-己烯
英文名称:
1-Hexene, 2,4,4-trimethyl-
中文别名:
2,4,4-三甲基-1-己烯;
2,3-二氟吡啶-4-甲酸
英文别名:
1-Hexene, 2,4,4-trimethyl-;
2,4,4-Trimethyl-1-hexene
精确分子量/精确质量:
126.14085
极性分子表面积/PSA:
0.00000
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。
InChI:
The Key: AVKVJWFFVHGHLJ-UHFFFAOYSA-N

物化性质展开↓

密度:
0.75
沸点:
132ºC
闪点:
24ºC
折射率:
1.417
存储条件/存储方法:

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

 

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应

                                                

其它信息:

1.       性状:未确定

2.       密度(g/mL,25ºC):0.75

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):132

6.       沸点(ºC2mm hg):未确定

7.       折射率:未确定

8.       闪点(°C):24

9.       比旋光度(ºC):未确定

10.    自燃点或引燃温度(ºC): 未确定

11.    蒸气压(kPa,20ºC):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

安全信息展开↓

海关代码:
2901299090

化学图谱

  1. 2,4,4-三甲基-1-己烯质谱(MS)

  2. 2,4,4-三甲基-1-己烯核磁图(13CNMR)

  3. 2,4,4-三甲基-1-己烯核磁图(1HNMR)

  4. 2,4,4-三甲基-1-己烯红外图谱(IR1)

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毒理性展开↓

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name 2,4,4-Trimethyl-1-hexene
    Portland OR
    Synonym        1-Hexene, 2,4,4-trimethyl- (CA INDEX NAME)    
    Chemical Formula        C9H18    
    51174-12-0
    CAS Number

Section II.        Composition and Information on Ingredients    
    Toxicology Data
    Chemical Name        CAS Number Percent (%)        TLV/PEL    
    2,4,4-Trimethyl-1-hexene        51174-12-0 Min. 97.0 (GC) Not available.        Not available.    

Section III. Hazards Identification
    Acute Health Effects        Aspiration hazard; may be fatal if swallowed and enters airways.    
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.
    CARCINOGENIC EFFECTS : Not available.
    Chronic Health Effects
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.

Section IV.        First Aid Measures    
    Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15
    Eye Contact
    minutes. Get medical attention.
    In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing
    Skin Contact
    before reuse. Thoroughly clean shoes before reuse. Get medical attention.
    Inhalation        If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or    
    waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
    improve.
    Ingestion        INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.    
    Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
    resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic
    material was ingested; the absence of such signs, however, is not conclusive.

Section V.        Fire and Explosion Data    
    Not available.
    Flammable.        Auto-Ignition    
    Flammability
    Flammable Limits        Not available.    
    Flash Points        24°C (75.2°F).    
    Combustion Products        These products are toxic carbon oxides (CO, CO2).    
    Fire Hazards
    Not available.
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Explosion Hazards
    Risks of explosion of the product in presence of static discharge: Not available.
    Fire Fighting Media
    Flammable liquid.
    SMALL FIRE: Use DRY chemical powder.
    and Instructions
    LARGE FIRE: Use alcohol foam, water spray or fog. Cool containing vessels with water jet in order to prevent pressure
    build-up, autoignition or explosion. Consult with local fire authorities before attempting large scale fire-fighting operations.
    Continued on Next Page
    2,4,4-Trimethyl-1-hexene

Section VI.        Accidental Release Measures    
    Spill Cleanup        Flammable material. Aspiration hazardous material.    
    Keep away from heat. Mechanical exhaust required. Stop leak if without risk. Absorb with DRY earth, sand or other
    Instructions
    non-combustible material. DO NOT touch spilled material. Prevent entry into sewers, basements or confined areas; dike if
    needed. Consult federal, state, and/or local authorities for assistance on disposal.

Section VII. Handling and Storage
    FLAMMABLE. ASPIRATION HAZARD. Keep away from heat. Mechanical exhaust required. Avoid excessive heat and
    Handling and Storage
    light. Do not breathe gas/fumes/ vapor/spray.
    Information
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII. Exposure Controls/Personal Protection
    Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their respective
    Engineering Controls
    threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
    Splash goggles. Lab coat. Vapor respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a
    Personal Protection
    specialist BEFORE handling this product. Be sure to use a MSHA/NIOSH approved respirator or equivalent.
    Exposure Limits        Not available.    

Section IX. Physical and Chemical Properties
    Liquid. (Clear. Colorless, slightly pale        Solubility    
    Physical state @ 20°C        Not available.    
    yellow.)
    0.75 (water=1)
    Specific Gravity
    Molecular Weight        126.24        Partition Coefficient        Not available.    
    Boiling Point        132°C (269.6°F)        Not available.    
    Vapor Pressure
    Melting Point        Not available.        Vapor Density        Not available.    
    1.42        Not available.    
    Refractive Index        Volatility    
    Critical Temperature        Not available.        Odor        Not available.    
    Not available.        Not available.    
    Viscosity        Taste    

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.    
    Eye Contact. Ingestion. Inhalation.
    Routes of Exposure
    Not available.
    Toxicity Data
    CARCINOGENIC EFFECTS : Not available.
    Chronic Toxic Effects
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.
    Aspiration hazard; may be fatal if swallowed and enters airways.
    Acute Toxic Effects
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.

Section XII.        Ecological Information    
    Not available.
    Ecotoxicity
    Not available.
    Environmental Fate
    Continued on Next Page
    2,4,4-Trimethyl-1-hexene

Section XIII. Disposal Considerations
    Waste Disposal        Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a    
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
    federal, state and local regulations when disposing of the substance.

Section XIV. Transport Information
    DOT CLASS 3: Flammable liquid
    DOT Classification
    PIN Number
    Proper Shipping Name        Hydrocarbons, liquid, n.o.s.    
    Packing Group (PG)        III    
    DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40    
    CFR 720.36 (C) for those products not on the inventory list:
    (EPA)
    (i) These products are supplied solely for use in research and development 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 determined. Any information that is or becomes available will be
    supplied on an MSDS sheet.
    WHMIS Classification        CLASS B-2: Flammable liquid with a flash point lower than 37.8°C (100°F).    
    (Canada)
    EINECS Number (EEC)        Not available.    
    EEC Risk Statements        R10- Flammable.    
    R18- In use, may form flammable/explosive vapor-air mixture.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2901299090

概述:
2901299090 其他不饱和无环烃。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:2.0%。普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 用作气体燃料的应报明包装容器容积, 散装货物应报明
摘要/Summary:
2901299090 unsaturated acyclic hydrocarbons。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:2.0%。General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):4.2

2.氢键供体数量:0

3.氢键受体数量:0

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0

7.重原子数量:9

8.表面电荷:0

9.复杂度:98.6

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

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