2-庚炔酸

2-庚炔酸 基本信息
CAS号 1483-67-6 分子式 C7H10O2
分子量 126.15549 精确质量 　126.06808
PSA 　37.30000 LogP 　1.26460
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
1483-67-6
3D弹球模型：
立即前往扯扯看
分子式：
C7H10O2
分子量：
126.15549
中文名称：
2-庚炔酸
英文名称：
2-Heptynoic acid
中文别名：
2-庚炔酸;
2-庚缺酸
英文别名：
2-Heptynoic acid
精确分子量/精确质量：
126.06808
极性分子表面积/PSA：
37.30000
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。
EINECS：
216-048-2
InChI：
The Key: UEERQXQKEJPYBR-UHFFFAOYSA-N

物化性质展开↓

密度：
1.033g/cm3
沸点：
240.5ºC at 760mmHg
闪点：
113.5ºC
折射率：
1.47
蒸汽压：
0.0127mmHg at 25°C
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，避免氧化物

其它信息：

1.       性状：未确定。

2.       密度（g/mL,25/4℃）： 0.98

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）：108-110

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：
2916190090
危险类别码：
34
安全说明：
26-36/37/39
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
:

合成路线查看所有的合成路线

  • 124-38-9

    二氧化碳

  • +

  • 693-02-7

    1-己炔

  • →

    ~89%

  • 1483-67-6

    2-庚炔酸

  • 1846-67-9

    hept-2-ynal

  • →

    ~63%

  • 1483-67-6

    2-庚炔酸

  • 124-38-9

    二氧化碳

  • +

  • 55944-49-5

    55944-49-5

  • →

  • 1483-67-6

    2-庚炔酸

  • +

  • 71623-82-0

    3-Carboxy-hexin-(1)

毒理性展开↓

生态数据：

对是水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↓

  2-Heptynoic Acid      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        2-Heptynoic Acid    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS
    Category 1
  Corrosive to metals
  HEALTH HAZARDS
    Category 1C
  Skin corrosion/irritation
  Serious eye damage/eye irritation        Category 1    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Danger    
  Hazard statements        May be corrosive to metals    
    Causes severe skin burns and eye damage
  Precautionary statements:
  [Prevention]        Keep only in original container.    
    Do not breathe dust/fume/gas/mist/vapours/spray.
    Wash hands thoroughly after handling.
    Wear protective gloves/eye protection/face protection.
  [Response]        IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for    
    breathing.
    IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
    if present and easy to do. Continue rinsing.
    IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
    skin with water/shower.
    Wash contaminated clothing before reuse.
    Immediately call a POISON CENTER or doctor/physician.
    Absorb spillage to prevent material damage.
  [Storage]        Store locked up.    
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government.
  2-Heptynoic Acid
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        2-Heptynoic Acid    
  Percent:        >97.0%(T)    
  CAS Number:        1483-67-6    
  Chemical Formula:        C7H10O2    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Immediately call a POISON CENTER or doctor/physician.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. Immediately call a POISON CENTER or doctor/physician.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing.Immediately call a POISON CENTER or
    doctor/physician.
  Ingestion:        Immediately call a POISON CENTER or doctor/physician. Rinse mouth. Do NOT    
    induce vomiting.
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, carbon dioxide.    
  media:
  Unsuitable extinguishing Water (It may scatter and spread fire.)
  media:
  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 protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:
Section 6. ACCIDENTAL RELEASE MEASURES
    Use extra personal protective equipment (self-contained breathing apparatus). Keep
  Personal precautions,
  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.
  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.
Section 7. 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.    
    Use corrosive resistant equipment.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
    Comply with laws. Keep only in original container.
  Packaging material:
  2-Heptynoic Acid
Section 8. 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.
  Hand protection:        Impervious gloves.    
    Safety goggles. A face-shield, if the situation requires.
  Eye protection:
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid    
    Clear
  Form:
  Colour:        Very pale yellow - Reddish yellow    
    No data available
  Odour:
  pH: No data available
  Melting point/freezing point:No data available
  Boiling point/range:        141°C/3.2kPa    
  Flash point:        No data available    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        0.98    
  Solubility(ies):
  [Water]        No data available    
  [Other solvents]        No data available    
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide
  products:
Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
    No data available
  IARC =
  NTP =        No data available    
  Reproductive toxicity:        No data available    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
  2-Heptynoic Acid
Section 12. ECOLOGICAL INFORMATION
  Log Pow:        No data available    
  Soil adsorption (Koc): No data available
  Henry's Law        No data available    
  constant(PaM3/mol):
Section 13. 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.
Section 14. TRANSPORT INFORMATION
  Hazards Class:        8: Corrosive.    
  UN-No:        3265    
  Proper shipping name:        Corrosive liquid, acidic, organic, n.o.s.    
  Packing group:        III    
Section 15. 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.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2916190090

概述：
2916190090 其他不饱和无环一元羧酸（包括其酸酐、酰卤化物，过氧化物和过氧酸以及它们的衍生物）。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。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, 丙烯酸、丙烯酸盐或酯应报明包装
监管条件：
A.入境货物通关单B.出境货物通关单
检验检疫：
R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary：
2916190090 unsaturated acyclic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。MFN tariff:6.5%。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：34.04

2、   摩尔体积（m3/mol）：122.0

3、   等张比容（90.2K）：310.5

4、   表面张力（dyne/cm）：41.9

5、   极化率（10-24cm3）：13.49

计算化学数据

1.疏水参数计算参考值（XlogP）:2.3

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:2

5.互变异构体数量:无

6.拓扑分子极性表面积37.3

7.重原子数量:9

8.表面电荷:0

9.复杂度:147

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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