2-辛基-1-十二烷醇

2-辛基-1-十二烷醇 基本信息
CAS号 5333-42-6 分子式 C20H42O
分子量 298.54700 精确质量  298.32400
PSA  20.23000 LogP  6.87630

基本信息 展开↓

CAS号:
5333-42-6
3D弹球模型:
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分子式:
C20H42O
分子量:
298.54700
中文名称:
2-辛基-1-十二烷醇
英文名称:
2-Octyldodecan-1-ol
中文别名:
2-辛基-1-十二烷醇;
2-正辛基-1-月桂醇;
2-正辛基-1-十二烷醇;
2-辛基十二醇
英文别名:
2-Octyldodecan-1-ol;
Octyldodecanol;
2-Octyl-1-dodecanol;
2-n-Octyl-1-dodecanol
精确分子量/精确质量:
298.32400
极性分子表面积/PSA:
20.23000
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:
MFCD01310428
EINECS:
226-242-9
PubChem:
24870186
InChI:
InChI=1/C20H42O/c1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2/h20-21H,3-19H2,1-2H3

物化性质展开↓

密度:
0.838
熔点:
-1-1ºC(lit.)
沸点:
357.7ºC at 760 mmHg
闪点:
113ºC
折射率:
1.453
存储条件/存储方法:

密闭,阴凉干燥处保存,确保有良好的通风

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险发生

其它信息:

1.       性状:未确定

2.       密度(g/mL at 25°C0.838

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):-1-1

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,33mmHg):234-238

7.       折射率(n20/D):1.453

8.       闪点(ºC):113

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(mmHg,20ºC):未确定

12.    饱和蒸气压(kPa,114.4 ºC):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(MPa):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:
2905199090
危险类别码:
R36/37/38
安全说明:
26-36
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。
S36:穿戴合适的防护服装。
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 112-30-1

    1-癸醇

  • +

  • 7440-02-0

  • ~92%

  • 5333-42-6

    2-辛基-1-十二烷醇

  • 112-30-1

    1-癸醇

  • ~43%

  • 5333-42-6

    2-辛基-1-十二烷醇

  • 112-31-2

    正癸醛

  • +

  • 91-17-8

    十氢化萘

  • 112-30-1

    1-癸醇

  • +

  • 5333-42-6

    2-辛基-1-十二烷醇

化学图谱

  1. 2-辛基-1-十二烷醇红外图谱(IR1)

  2. 2-辛基-1-十二烷醇核磁图(13CNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
JR4240000
CHEMICAL NAME :
1-Dodecanol, 2-octyl-
CAS REGISTRY NUMBER :
5333-42-6
BEILSTEIN REFERENCE NO. :
1763479
LAST UPDATED :
199712
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C20-H42-O
MOLECULAR WEIGHT :
298.62

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
REFERENCE :
CTOIDG Cosmetics and Toiletries. (Allured Pub. Corp., POB 318, Wheaton, IL 60189) V.91- 1976- Volume(issue)/page/year: 94(8),41,1979
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
CTOIDG Cosmetics and Toiletries. (Allured Pub. Corp., POB 318, Wheaton, IL 60189) V.91- 1976- Volume(issue)/page/year: 94(8),41,1979
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
JACTDZ Journal of the American College of Toxicology. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1-12, 1982-1993. Discontinued. Volume(issue)/page/year: 4(5),1,1985
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - guinea pig
REFERENCE :
CTOIDG Cosmetics and Toiletries. (Allured Pub. Corp., POB 318, Wheaton, IL 60189) V.91- 1976- Volume(issue)/page/year: 94(8),41,1979 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X2143 No. of Facilities: 2427 (estimated) No. of Industries: 15 No. of Occupations: 18 No. of Employees: 30847 (estimated) No. of Female Employees: 18437 (estimated)
毒理学数据:

皮肤/眼睛刺激性:标准德来塞实验:大鼠皮肤接触,100mg/24HREACTION SEVERITY ,中等反应;标准德来塞实验:兔子皮肤接触,100mg/24HREACTION SEVERITY ,强烈反应;标准德来塞实验:兔子眼睛接触,100mg/24HREACTION SEVERITY ,轻微反应;标准德来塞实验:豚鼠皮肤接触,100mg/24HREACTION SEVERITY ,中等反应;

MSDS 展开↓


Section 1. Chemical Product and Company Identification
    2-Octyl-1-dodecanol
    Common Name/
    Trade Name
    Manufacturer
    Commercial Name(s)
    Synonym
    Chemical Name
    Chemical Family
    2-Octyl-1-dodecanol

Section 4. 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. Cover the irritated skin with an emollient. Remove    
    contaminated clothing and shoes. Wash clothing before reuse. Thoroughly clean shoes before reuse. Get
    medical attention.
    Serious Skin Contact        Wash with a disinfectant soap and cover the contaminated skin with an anti-bacterial cream. Seek medical    
    attention.
    Inhalation        If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get    
    medical attention.
    Serious Inhalation        Not available.    
    Ingestion        Do NOT induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an    
    unconscious person. If large quantities of this material are swallowed, call a physician immediately. Loosen tight
    clothing such as a collar, tie, belt or waistband.
    Serious Ingestion        Not available.    

Section 5. Fire and Explosion Data
    Flammability of the Product May be combustible at high temperature.
    Auto-Ignition Temperature 265°C (509°F)
    Flash Points        CLOSED CUP: 113°C (235.4°F). OPEN CUP: 180°C (356°F).    
    Flammable Limits        Not available.    
    Products of Combustion        These products are carbon oxides (CO, CO2).    
    Fire Hazards in Presence of Slightly flammable to flammable in presence of open flames and sparks, of heat.
    Various Substances
    Explosion Hazards in Presence Risks of explosion of the product in presence of mechanical impact: Not available.
    of Various Substances        Risks of explosion of the product in presence of static discharge: Not available.    
    Fire Fighting Media        SMALL FIRE: Use DRY chemical powder.    
    and Instructions        LARGE FIRE: Use water spray, fog or foam. Do not use water jet.    
    Special Remarks on        Not available.    
    Fire Hazards
    Special Remarks on Explosion Not available.
    Hazards

Section 6. Accidental Release Measures
    Small Spill        Absorb with an inert material and put the spilled material in an appropriate waste disposal.    
    Large Spill        Absorb with an inert material and put the spilled material in an appropriate waste disposal. Finish cleaning by    
    spreading water on the contaminated surface and allow to evacuate through the sanitary system.
    2-Octyl-1-dodecanol

Section 7. Handling and Storage
    Precautions        Keep away from heat. Keep away from sources of ignition. Empty containers pose a fire risk, evaporate the    
    residue under a fume hood. Ground all equipment containing material. Do not breathe gas/fumes/ vapor/spray.
    Avoid contact with skin. Wear suitable protective clothing. If you feel unwell, seek medical attention and show the
    label when possible. Keep away from incompatibles such as oxidizing agents, acids.
    Storage        Keep container tightly closed. Keep container in a cool, well-ventilated area.    

Section 8. 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 stations and safety showers are proximal to the
    work-station location.
    Personal Protection        Safety glasses or Splash goggles. Synthetic apron or Lab coat. Gloves (impervious).    
    Respiratory protection is not normally required for normal handling of the vapor pressure of this material at room
    room temperature. If handling material in areas where ventilation is inadequate or under conditions causing
    excessive airborne levels of mist or vapor, a vapor respirator may be needed.
    Personal Protection in Case of Splash goggles. Full suit. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a
    a Large Spill        specialist BEFORE handling this product.    
    Exposure Limits        Not available.    

Section 9. Physical and Chemical Properties
    Physical state and appearance Liquid. (Oily liquid.)        Odor        Not available.    
    Not available.
    Taste
    Molecular Weight        298.56 g/mole    
    Colorless.
    Color
    pH (1% soln/water)        Not applicable.    
    Boiling Point        290°C (554°F)    
    Melting Point        1°C (33.8°F)    
    Critical Temperature        Not available.    
    Specific Gravity        0.836 (Water = 1)    
    1 kPa (@ 207°C)
    Vapor Pressure
    Vapor Density        Not available.    
    Not available.
    Volatility
    Odor Threshold        Not available.    
    Water/Oil Dist. Coeff.        Not available.    
    Ionicity (in Water)        Not available.    
    Dispersion Properties        Not available.    
    Solubility        Insoluble in cold water, hot water.    

Section 10. Stability and Reactivity Data
    Stability        The product is stable.    
    Instability Temperature        Not available.    
    Conditions of Instability        Excess heat, incompatible materials    
    Incompatibility with various Reactive with oxidizing agents, acids.
    substances
    2-Octyl-1-dodecanol
    Corrosivity        Not available.    
    Special Remarks on        Incompatible with inorganic acids, halogens, oxidizers.    
    Reactivity
    Special Remarks on        Not available.    
    Corrosivity
    Polymerization        Will not occur.    

Section 11. Toxicological Information
    Routes of Entry        Skin contact. Eye contact.    
    Toxicity to Animals        LD50: Not available.    
    LC50: Not available.
    Chronic Effects on Humans Not available.
    Other Toxic Effects on        Hazardous in case of skin contact (irritant).    
    Humans        Slightly hazardous in case of ingestion, of inhalation.    
    Special Remarks on        Not available.    
    Toxicity to Animals
    Special Remarks on        Not available.    
    Chronic Effects on Humans
    Special Remarks on other        Acute Potential Health Effects:    
    Toxic Effects on Humans        Skin: Causes moderate skin to severe skin irritation.    
    Eyes: Causes mild eye irritation.
    Inhalation: Low hazard for normal handling. Inhalation of high concentrations of vapor or mist may cause
    respiratory tract irritation.
    Ingestion: Expected to be a low hazard.

Section 12. Ecological Information
    Ecotoxicity        Not available.    
    Not available.
    BOD5 and COD
    Possibly hazardous short term degradation products are not likely. However, long term degradation products may
    Products of Biodegradation
    arise.
    Toxicity of the Products        The product itself and its products of degradation are not toxic.    
    of Biodegradation
    Not available.
    Special Remarks on the
    Products of Biodegradation

Section 13. Disposal Considerations
    Waste Disposal        Waste must be disposed of in accordance with federal, state and local environmental    
    control regulations.
    2-Octyl-1-dodecanol

Section 14. Transport Information
    DOT Classification        Not a DOT controlled material (United States).    
    Identification        Not applicable.    
    Not applicable.
    Special Provisions for
    Transport
    DOT (Pictograms)

Section 15. Other Regulatory Information and Pictograms
    TSCA 8(b) inventory: 2-Octyl-1-dodecanol
    Federal and State
    Regulations
    California        California prop. 65: This product contains the following ingredients for which the State of California has found    
    to cause cancer which would require a warning under the statute: No products were found.
    Proposition 65
    Warnings
    California prop. 65: This product contains the following ingredients for which the State of California has found
    to cause birth defects which would require a warning under the statute: No products were found.
    Other Regulations        EINECS: This product is on the European Inventory of Existing Commercial Chemical Substances (EINECS No.    
    226-242-9).
    Canada: Listed on Canadian Domestic Substance List (DSL).
    China: Listed on National Inventory.
    Japan: Listed on National Inventory (ENCS).
    Korea: Listed on National Inventory (KECI).
    Philippines: Listed on National Inventory (PICCS).
    Australia: Listed on AICS.
    WHMIS (Canada) CLASS D-2B: Material causing other toxic effects (TOXIC).
    Other Classifications
    DSCL (EEC)
    R36/38- Irritating to eyes and skin.        S26- In case of contact with eyes, rinse    
    immediately with plenty of water and seek
    medical advice.
    S36/37- Wear suitable protective clothing and
    gloves.
    Health Hazard
    HMIS (U.S.A.)        2 National Fire Protection    
    1 Flammability
    1 Association (U.S.A.)
    Fire Hazard
    2 0 Reactivity
    Health
    Reactivity
    0
    Specific hazard
    Personal Protection
    C
    WHMIS (Canada)
    (Pictograms)
    DSCL (Europe)
    (Pictograms)
    2-Octyl-1-dodecanol
    TDG (Canada)
    (Pictograms)
    ADR (Europe)
    (Pictograms)
    Protective Equipment
    Gloves (impervious).
    Synthetic apron.
    Wear appropriate respirator when
    ventilation is inadequate.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2905199090

概述:
2905199090. 其他饱和一元醇. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 包装
摘要/Summary:
2905199090. saturated monohydric alcohols. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. 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):9.2

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:17

5.互变异构体数量:无

6.拓扑分子极性表面积20.2

7.重原子数量:21

8.表面电荷:0

9.复杂度:179

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:1

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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