正二十一烷

正二十一烷 基本信息
CAS号 629-94-7 分子式 C21H44
分子量 296.57400 精确质量  296.34400
PSA  0.00000 LogP  8.43810

基本信息 展开↓

CAS号:
629-94-7
3D弹球模型:
立即前往扯扯看
分子式:
C21H44
分子量:
296.57400
中文名称:
正二十一烷
英文名称:
henicosane
中文别名:
正二十一烷;
二十一烷
英文别名:
henicosane;
henicosan;
n-Heneicosane;
UNII-I93S5U5DMP;
HENEICOSANE
精确分子量/精确质量:
296.34400
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。
贝尔斯坦号/MDL:
MFCD00009346
EINECS:
211-118-9
PubChem:
24873807
BRN:
1748500
InChI:
InChI=1/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3

生产制备方法及用途展开↓

制备方法


1. 烟草:FC,18,26

合成制备方法


1. 烟草:FC,18,26

用途简介


物化性质展开↓

外观与性状:
白色蜡质固体
密度:
0,792 g/cm3
熔点:
39-41 °C(lit.)
沸点:
100 °C2 mm Hg(lit.)
闪点:
>230 °F
折射率:
1.442
蒸汽密度:
10.3 (vs air)
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处。储存的地方必须远离氧化剂。

稳定性相关:

1. 远离氧化物。

2. 存在于烤烟烟叶、烟气中。

其它信息:

1.       性状:白色晶体。

2.       密度(g/mL,25/4℃):0.7919

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):39-41

5.       沸点(ºC,常压):356

6.       沸点(ºC,5.2kPa):未确定

7.       折射率(n20D) :1.4441

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(kPa,25ºC):<1.33

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(K):504.85

15.    临界压力(MPa):1.03

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:不溶于水。

安全信息展开↓

WGK_Germany:
3
德国有关水污染物质的分类清单
安全说明:
S22-S24/25
安全标志:
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 42550-79-8

    Bisdecylmalonitril

  • ~70%

  • 629-94-7

    正二十一烷

  • 98752-53-5

    98752-53-5

  • +

  • 10034-85-2

    氢碘酸

  • 629-94-7

    正二十一烷

  • 7647-01-0

    氯化氢

  • +

  • 32822-45-0

    henicosan-4-one

  • 629-94-7

    正二十一烷

化学图谱

  1. 正二十一烷质谱(MS)

  2. 正二十一烷核磁图(13CNMR)

  3. 正二十一烷红外图谱(IR1)

  4. 正二十一烷红外图谱(IR2)

  5. 正二十一烷红外图谱(IR3)

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毒理性展开↓

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: n-Heneicosane 98% Material Safety Data Sheet
Synonym: None Known
CAS: 629-94-7
Section 1 - Chemical Product   MSDS Name:n-Heneicosane 98% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
629-94-7 n-Heneicosane 98% 211-118-9
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 629-94-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 100 deg C @ 2 mmHg
Freezing/Melting Point: 40 - 41 deg C
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density:
Molecular Formula: C21H44
Molecular Weight: 296.58

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 629-94-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
n-Heneicosane - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 629-94-7: No information available.
Canada
CAS# 629-94-7 is listed on Canada's DSL List.
CAS# 629-94-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 629-94-7 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:99.33

2、   摩尔体积(cm3/mol):375.1

3、   等张比容(90.2K):867.6

4、   表面张力(dyne/cm):28.6

5、   介电常数(F/m):2.08

6、   极化率(10-24cm3):39.38

 

计算化学数据


1.疏水参数计算参考值(XlogP):无

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:18

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:21

8.表面电荷:0

9.复杂度:143

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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