3,5-辛二炔

3,5-辛二炔 基本信息
CAS号 16387-70-5 分子式 C8H10
分子量 106.16500 精确质量  106.07800
PSA  0.00000 LogP  1.81320

基本信息 展开↓

CAS号:
16387-70-5
3D弹球模型:
立即前往扯扯看
分子式:
C8H10
分子量:
106.16500
中文名称:
3,5-辛二炔
英文名称:
octa-3,5-diyne
中文别名:
3,5-辛二炔;
Diethyldiacetylene octa-3,5-diyne octadiyne
英文别名:
octa-3,5-diyne;
Octa-3,5-diin;
Diaethyl-diacetylen;
3,5-Octadiyne;
Diethyldiacetylene
精确分子量/精确质量:
106.07800
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: LILZEAJBVQOINI-UHFFFAOYSA-N

物化性质展开↓

密度:
0.834g/cm3
沸点:
163.5ºC at 760mmHg
闪点:
43.2ºC
折射率:
1.464
蒸汽压:
2.69mmHg at 25°C
其它信息:

1. 性状:未确定

2. 密度(g/mL,25/4):未确定

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,5.2kPa): 未确定

7. 折射率: 未确定

8. 闪点(ºC): 未确定

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

安全信息展开↓

海关代码:
2901299090

合成路线查看所有的合成路线

  • 107-00-6

    1-丁炔

  • ~90%

  • 16387-70-5

    3,5-辛二炔

  • 107-00-6

    1-丁炔

  • +

  • 127022-43-9

    127022-43-9

  • 16387-70-5

    3,5-辛二炔

  • +

  • 127022-44-0

    127022-44-0

  • 107-00-6

    1-丁炔

  • +

  • 201230-82-2

    carbon monoxide

  • +

  • 100-44-7

    苄基氯

  • 16387-70-5

    3,5-辛二炔

  • +

  • 33320-85-3

    1-phenylhex-3-yn-2-one

化学图谱

  1. 3,5-辛二炔红外图谱(IR1)

  2. 3,5-辛二炔质谱(MS)

  3. 3,5-辛二炔核磁图(13CNMR)

  4. 3,5-辛二炔核磁图(1HNMR)

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MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name 3,5-Octadiyne
    Portland OR
    Synonym        Not available.    
    Chemical Formula        C8H10    
    CAS Number        16387-70-5    

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    3,5-Octadiyne        16387-70-5        Min. Not available.        Not available.    
    98.0%(GC)

Section III. Hazards Identification
    Acute Health Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,    
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and 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    
    Eye Contact        Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15    
    minutes. Get medical attention.
    Skin Contact
    In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing
    before reuse. Thoroughly clean shoes before reuse. Get medical attention.
    If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or
    Inhalation
    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
    Auto-Ignition        Not available.    
    Flammability        Flammable.    
    Flash Points        Flammable Limits        Not available.    
    Not available.
    Combustion Products        These products are toxic carbon oxides (CO, CO 2).    
    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.
    and Instructions        SMALL FIRE: Use DRY chemical powder.    
    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
    3,5-Octadiyne

Section VI.        Accidental Release Measures    
    Spill Cleanup        Flammable liquid.    
    Instructions        Keep away from heat. Mechanical exhaust required. Stop leak if without risk. Absorb with DRY earth, sand or other    
    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
    Handling and Storage        FLAMMABLE. Keep away from heat. Mechanical exhaust required. Avoid excessive heat and 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
    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. Vapor respirator. Boots. Gloves. Suggested protective clothing might not be sufficient;    
    consult a 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
    Solubility
    Physical state @ 20°C        Liquid. (Clear, Colorless.)        Not available.    
    0.81(water=1)
    Specific Gravity
    Molecular Weight        106.16        Partition Coefficient        Not available.    
    Boiling Point        164°C (327.2°F)        Vapor Pressure        Not available.    
    Melting Point        Not available.        Vapor Density        Not available.    
    Not available.        Volatility        Not available.    
    Refractive Index
    Critical Temperature        Not available.        Odor        Not available.    
    Viscosity        Not available.        Taste        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.    
    Eye Contact. Ingestion. Inhalation.
    Routes of Exposure
    Toxicity Data        Not available.    
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    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.
    Acute Toxic Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,    
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    Continued on Next Page
    3,5-Octadiyne

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Environmental Fate        Not available.    

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a
    Waste Disposal
    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 Classification        DOT Class 3: Flammable liquid    
    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        Not available.    
    (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↓

分子结构数据


1、   摩尔折射率:35.12

2、   摩尔体积(m3/mol):127.1

3、   等张比容(90.2K):306.7

4、   表面张力(dyne/cm):33.8

5、   极化率10-24cm3):13.92

计算化学数据


1.疏水参数计算参考值(XlogP):2.7

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:1

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:8

8.表面电荷:0

9.复杂度:139

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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