四(2-乙基-1,3-己二醇)合钛

四(2-乙基-1,3-己二醇)合钛 基本信息
CAS号 5575-43-9 分子式 C16H32O4Ti
分子量 336.29000 精确质量  336.17800
PSA  36.92000 LogP  4.28620

基本信息 展开↓

CAS号:
5575-43-9
分子式:
C16H32O4Ti
分子量:
336.29000
中文名称:
四(2-乙基-1,3-己二醇)合钛
英文名称:
2-ethyl-3-hydroxyhexan-1-olate,titanium(4+)
中文别名:
四(2-乙基-1,3-己二醇)合钛;
四(2-乙基-1,3-己二醇)钛
英文别名:
2-ethyl-3-hydroxyhexan-1-olate,titanium(4+);
EINECS 226-949-2;
Tetraoctyliniglycol titanate
精确分子量/精确质量:
336.17800
极性分子表面积/PSA:
36.92000
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:
MFCD01319156
EINECS:
226-949-2
PubChem:
24873420
InChI:
InChI=1/4C8H17O2.Ti/c4*1-3-5-8(10)7(4-2)6-9;/h4*7-8,10H,3-6H2,1-2H3;/q4*-1;+4

物化性质展开↓

外观与性状:
淡黄色液体
沸点:
243ºC at 760mmHg
闪点:
129.4ºC
折射率:
n20/D 1.496(lit.)
稳定性相关:

常温常压下稳定,避免强氧化剂

其它信息:

1.       性状:液体

2.       密度(g/mL at 25°C1.03

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,0.6mmHg):未确定

7.       折射率(n20/D):1.496

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(mmHg,21.1ºC):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↓

危险类别码:
R36/37/38
安全说明:
S26-S36
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

MSDS 展开↓

    Version 1.2
    Regulation (EC) No 1907/2006

    1 - Product and Company Information

    Product Name        TITANIUM(IV) 2-ETHYL-1,3-HEXANEDIOLATE,    
    95%

    2 - Hazards Identification

    SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
    Irritating to eyes, respiratory system and skin.

    3 - Composition/Information on Ingredients

    Product Name        CAS #        EC no        Annex I    
    Index Number
    TITANIUM(IV)_2-ETHYL-1,3-HEXANEDIO 5575-43-9 226-949-2 None
    LATE
    Ingredient Name        Percent CAS #        EC no        Annex I    
    2-PROPANOL        >= 1        67-63-0        200-661-7 603-117-00-0    
    <= 5
    Symbols: F-Xi
    R-Phrases: 11-36-67
    Highly flammable. Irritating to eyes. Vapors may cause drowsiness
    and dizziness.
    Formula        C32H68O8Ti    
    Molecular Weight 628,7000 AMU

    4 - First Aid Measures

    AFTER INHALATION
    If inhaled, remove to fresh air. If not breathing give
    artificial respiration. If breathing is difficult, give oxygen.
    AFTER SKIN CONTACT
    In case of contact, immediately wash skin with soap and copious
    amounts of water.
    AFTER EYE CONTACT
    In case of contact, immediately flush eyes with copious amounts
    ALDRICH        www.molbase.com    
    of water for at least 15 minutes.
    AFTER INGESTION
    If swallowed, wash out mouth with water provided person is
    conscious. Call a physician.

    5 - Fire Fighting Measures

    EXTINGUISHING MEDIA
    Suitable: Water spray. Carbon dioxide, dry chemical powder, or
    appropriate foam.
    SPECIAL RISKS
    Specific Hazard(s): Emits toxic fumes under fire conditions.
    SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
    Wear self-contained breathing apparatus and protective clothing
    to prevent contact with skin and eyes.

    6 - Accidental Release Measures

    PROCEDURE(S) OF PERSONAL PRECAUTION(S)
    Wear respirator, chemical safety goggles, rubber boots, and
    heavy rubber gloves.
    METHODS FOR CLEANING UP
    Absorb on sand or vermiculite and place in closed containers for
    disposal. Ventilate area and wash spill site after material
    pickup is complete.

    7 - Handling and Storage

    HANDLING
    Directions for Safe Handling: Do not breathe vapor. Avoid
    contact with eyes, skin, and clothing. Avoid prolonged or
    repeated exposure.

    8 - Exposure Controls / Personal Protection

    ENGINEERING CONTROLS
    Mechanical exhaust required. Safety shower and eye bath.
    GENERAL HYGIENE MEASURES
    Wash thoroughly after handling.
    PERSONAL PROTECTIVE EQUIPMENT
    Respiratory Protection: Use respirators and components tested and
    approved under appropriate government standards such as NIOSH (US)
    or CEN (EU). Where risk assessment shows air-purifying respirators
    are appropriate use a full-face respirator with multi-purpose
    combination (US) or type ABEK (EN 14387) respirator cartridges as
    a backup to engineering controls. If the respirator is the sole
    means of protection, use a full-face supplied air respirator.
    Hand Protection: Compatible chemical-resistant gloves.
    Eye Protection: Chemical safety goggles.

    9 - Physical and Chemical Properties

    Appearance        Physical State: Liquid    
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    Property        Value        At Temperature or Pressure    
    pH N/A
    BP/BP Range        N/A    
    MP/MP Range        N/A    
    Flash Point        110,000 °C        Method: closed cup    
    Flammability        N/A    
    Autoignition Temp        N/A    
    Oxidizing Properties N/A
    Explosive Properties N/A
    Explosion Limits        N/A    
    Vapor Pressure        N/A    
    SG/Density        1,0300 g/cm3    
    Partition Coefficient N/A
    Viscosity        N/A    
    Vapor Density        N/A    
    Saturated Vapor Conc. N/A
    Evaporation Rate        N/A    
    Bulk Density        N/A    
    Decomposition Temp.        N/A    
    Solvent Content        N/A    
    Water Content        N/A    
    Surface Tension        N/A    
    Conductivity        N/A    
    Miscellaneous Data        N/A    
    Solubility        N/A    

    10 - Stability and Reactivity

    STABILITY
    Stable: Stable.
    Materials to Avoid: Strong oxidizing agents.
    HAZARDOUS POLYMERIZATION
    Hazardous Polymerization: Will not occur

    11 - Toxicological Information

    SIGNS AND SYMPTOMS OF EXPOSURE
    To the best of our knowledge, the chemical, physical, and
    toxicological properties have not been thoroughly investigated.
    ROUTE OF EXPOSURE
    Skin Contact: Causes skin irritation.
    Skin Absorption: May be harmful if absorbed through the skin.
    Eye Contact: Causes eye irritation.
    Inhalation: May be harmful if inhaled. Material is irritating to
    mucous membranes and upper respiratory tract.
    Ingestion: May be harmful if swallowed.

    12 - Ecological Information

    No data available.

    13 - Disposal Considerations

    SUBSTANCE DISPOSAL
    Contact a licensed professional waste disposal service to dispose
    of this material. Dissolve or mix the material with a combustible
    solvent and burn in a chemical incinerator equipped with an
    ALDRICH        www.molbase.com    
    afterburner and scrubber. Observe all federal, state, and local
    environmental regulations.

    14 - Transport Information

    RID/ADR
    Non-hazardous for road transport.
    IMDG
    Non-hazardous for sea transport.
    IATA
    Non-hazardous for air transport.

    15 - Regulatory Information

    CLASSIFICATION AND LABELING ACCORDING TO EU DIRECTIVES
    INDICATION OF DANGER: Xi
    Irritant.
    R-PHRASES: 36/37/38
    Irritating to eyes, respiratory system and skin.
    S-PHRASES: 26-36
    In case of contact with eyes, rinse immediately with plenty of
    water and seek medical advice. Wear suitable protective
    clothing.
    COUNTRY SPECIFIC INFORMATION
    Germany
    WGK: 1
    Self-Classification

    16 - Other Information

    WARRANTY
    The above information is believed to be correct but does not
    purport to be all inclusive and shall be used only as a guide. The
    information in this document is based on the present state of our
    knowledge and is applicable to the product with regard to
    appropriate safety precautions. It does not represent any
    guarantee of the properties of the product. Inc.,
    shall not be held liable for any damage resulting from handling or
    from contact with the above product. See reverse side of invoice
    or packing slip for additional terms and conditions of sale.
    Copyright 2010 Co. License granted to make
    unlimitedpaper copies for internal use only.
    DISCLAIMER
    For R&D use only. Not for drug, household or other uses.
    ALDRICH        www.molbase.com    


SECTION 16 - ADDITIONAL INFORMATION
N/A

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):无

2.氢键供体数量:4

3.氢键受体数量:8

4.可旋转化学键数量:20

5.互变异构体数量:无

6.拓扑分子极性表面积173

7.重原子数量:41

8.表面电荷:0

9.复杂度:73.7

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:8

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:5

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