醋酸叔戊酯

醋酸叔戊酯 基本信息
CAS号 625-16-1 分子式 C7H14O2
分子量 130.18500 精确质量  130.09900
PSA  26.30000 LogP  1.73810

基本信息 展开↓

CAS号:
625-16-1
3D弹球模型:
立即前往扯扯看
分子式:
C7H14O2
分子量:
130.18500
中文名称:
醋酸叔戊酯
英文名称:
2-methylbutan-2-yl acetate
中文别名:
醋酸叔戊酯;
叔戊醇醋酸酯
英文别名:
2-methylbutan-2-yl acetate;
tert-Pentyl Alcohol,acetate;
tert-pentyl acetate;
2-methylbutyl 2-acetate;
1,1-Dimethylpropyl acetate;
t-amyl acetate;
2-Methyl-2-butanol acetate;
tert-Amyl acetate;
2-Butanol,2-methyl-,acetate;
2-methyl-2-butyl ethanoate;
2-methyl-2-butylacetate;
T-PENTYL ACETATE
精确分子量/精确质量:
130.09900
极性分子表面积/PSA:
26.30000
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。
InChI:
The Key: JCCIFDCPHCKATH-UHFFFAOYSA-N

物化性质展开↓

其它信息:

1.       性状:。

2.       密度(g/mL,25/4):

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):

5.       沸点(ºC,常压):

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:。

安全信息展开↓

海关代码:
2915390090

合成路线查看所有的合成路线

  • 75-85-4

    2-甲基-2-丁醇

  • +

  • 108-24-7

    乙酸酐

  • ~96%

  • 625-16-1

    醋酸叔戊酯

  • 75-85-4

    2-甲基-2-丁醇

  • +

  • 75-36-5

    乙酰氯

  • ~92%

  • 625-16-1

    醋酸叔戊酯

  • 15501-33-4

    新戊基碘

  • +

  • 3240-34-4

    碘苯二乙酸

  • ~80%

  • 625-16-1

    醋酸叔戊酯

化学图谱

  1. 醋酸叔戊酯质谱(MS)

  2. 醋酸叔戊酯核磁图(13CNMR)

  3. 醋酸叔戊酯核磁图(1HNMR)

  4. 醋酸叔戊酯红外图谱(IR1)

  5. 醋酸叔戊酯Raman光谱

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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↓

    Version 1.0
    Regulation (EC) No 1907/2006

    1 - Product and Company Information

    Product Name        TERT-AMYL ACETATE - 50 MG    

    2 - Hazards Identification

    SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
    Flammable.

    3 - Composition/Information on Ingredients

    Product Name        CAS #        EC no        Annex I    
    Index Number
    TERT-AMYL ACETATE        625-16-1 None        None    
    Molecular Weight 130,1800 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 skin contact, flush with copious amounts of water for
    at least 15 minutes. Remove contaminated clothing and shoes.
    Call a physician.
    AFTER EYE CONTACT
    In case of contact with eyes, flush with copious amounts of
    water for at least 15 minutes. Assure adequate flushing by
    separating the eyelids with fingers. Call a physician.
    AFTER INGESTION
    If swallowed, wash out mouth with water provided person is
    conscious. Call a physician immediately.

    5 - Fire Fighting Measures

    EXTINGUISHING MEDIA
    ALDRICH        www.molbase.com    
    Suitable: For small (incipient) fires, use media such as
    "alcohol" foam, dry chemical, or carbon dioxide. For large
    fires, apply water from as far as possible. Use very large
    quantities (flooding) of water applied as a mist or spray; solid
    streams of water may be ineffective. Cool all affected
    containers with flooding quantities of water.
    SPECIAL RISKS
    Specific Hazard(s): Flammable liquid. Emits toxic fumes under
    fire conditions.
    Explosion Hazards: Vapor may travel considerable distance to
    source of ignition and flash back. Container explosion may occur
    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

    PERSONAL PRECAUTION PROCEDURES TO BE FOLLOWED IN CASE OF LEAK OR SPILL
    Evacuate area. Shut off all sources of ignition. Use nonsparking
    tools.
    PROCEDURE(S) OF PERSONAL PRECAUTION(S)
    Wear self-contained breathing apparatus, rubber boots, and heavy
    rubber gloves.
    METHODS FOR CLEANING UP
    Cover with dry-lime, sand, or soda ash. Place in covered
    containers using non-sparking tools and transport outdoors.
    Ventilate area and wash spill site after material pickup is
    complete.

    7 - Handling and Storage

    HANDLING
    Directions for Safe Handling: Avoid contact with eyes, skin, and
    clothing. Do not breathe vapor. Avoid prolonged or repeated
    exposure.
    STORAGE
    Conditions of Storage: Keep container closed. Keep away from
    heat, sparks, and open flame.

    8 - Exposure Controls / Personal Protection

    ENGINEERING CONTROLS
    Safety shower and eye bath. Use nonsparking tools. Mechanical
    exhaust required.
    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
    ALDRICH        www.molbase.com    
    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    
    Property        Value        At Temperature or Pressure    
    pH N/A
    BP/BP Range        N/A    
    MP/MP Range        N/A    
    Flash Point        N/A    
    Flammability        N/A    
    Autoignition Temp        N/A    
    Oxidizing Properties N/A
    Explosive Properties N/A
    Explosion Limits        N/A    
    Vapor Pressure        N/A    
    Partition Coefficient Log Kow: 2,000
    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 DECOMPOSITION PRODUCTS
    Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide.
    HAZARDOUS POLYMERIZATION
    Hazardous Polymerization: Will not occur

    11 - Toxicological Information

    ROUTE OF EXPOSURE
    Skin Contact: May cause skin irritation.
    Skin Absorption: May be harmful if absorbed through the skin.
    Eye Contact: May cause eye irritation.
    Inhalation: Material may be irritating to mucous membranes and
    upper respiratory tract. May be harmful if inhaled.
    Ingestion: May be harmful if swallowed.

    12 - Ecological Information

    No data available.
    ALDRICH        www.molbase.com    

    13 - Disposal Considerations

    SUBSTANCE DISPOSAL
    Contact a licensed professional waste disposal service to dispose
    of this material. Burn in a chemical incinerator equipped with an
    afterburner and scrubber but exert extra care in igniting as this
    material is highly flammable. Observe all federal, state, and
    local environmental regulations.

    14 - Transport Information

    RID/ADR
    UN#: 1104
    Class: 3
    PG: III
    Proper Shipping Name: Amyl acetates
    IMDG
    UN#: 1104
    Class: 3
    PG: III
    Proper Shipping Name: Amyl acetates
    Marine Pollutant: No
    Severe Marine Pollutant: No
    IATA
    UN#: 1104
    Class: 3
    PG: III
    Proper Shipping Name: Amyl acetates
    Inhalation Packing Group I: No

    15 - Regulatory Information

    CLASSIFICATION AND LABELING ACCORDING TO EU DIRECTIVES
    R-PHRASES: 10
    Flammable.
    S-PHRASES: 16
    Keep away from sources of ignition - no smoking.
    Caution: Substance not yet fully tested (EU).

    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    
    ALDRICH        www.molbase.com    


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2915390090

概述:
2915390090. 其他乙酸酯. 增值税率:17.0%. 退税率:13.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 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
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:
2915390090. esters of acetic acid. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:5.5%. 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:36.21

2、   摩尔体积(cm3/mol):147.6

3、   等张比容(90.2K):330.4

4、   表面张力(dyne/cm):25.1

5、   极化率10-24cm3):14.35

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:2

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:9

8.表面电荷:0

9.复杂度:106

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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  • 75-85-4

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  • 108-24-7

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    2-氯代-2-甲基丁烷

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