巯基乙酸异辛酯

巯基乙酸异辛酯 基本信息
CAS号 25103-09-7 分子式 C10H20O2S
分子量 204.33000 精确质量  204.11800
PSA  65.10000 LogP  2.67580

基本信息 展开↓

CAS号:
25103-09-7
分子式:
C10H20O2S
分子量:
204.33000
中文名称:
巯基乙酸异辛酯
英文名称:
6-methylheptyl 2-sulfanylacetate
中文别名:
巯基乙酸异辛酯;
巯基乙酸-6-甲基庚酯;
异辛基乙硫醇酯;
疏基乙酸异辛酯
英文别名:
6-methylheptyl 2-sulfanylacetate;
Thioglycolic Acid Isooctyl Ester;
Isooctyl mercaptoacetate;
Isooctyl Thioglycolate;
ISOOCTYL THIOGLYCOLATE;
Mercaptoacetic Acid Isooctyl Ester;
DSSTox_CID_7841;
Acetic acid,mercapto-,isooctyl ester
精确分子量/精确质量:
204.11800
极性分子表面积/PSA:
65.10000
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:
246-613-9

生产制备方法及用途展开↓

制备方法


氯乙酸与异辛醇在溶剂甲苯及催化剂硫酸存在下酯化,生成氯乙酸异辛酯,经中和后加入硫代硫酸钠,在乙醇溶剂中反应生成硫代硫酸钠代乙酸异辛酯,再以盐酸进行酸解反应,生成巯基乙酸异辛酯。原料消耗(kg/t)氯乙酸 800异辛酸 740硫代硫酸钠 2075

合成制备方法


氯乙酸与异辛醇在溶剂甲苯及催化剂硫酸存在下酯化,生成氯乙酸异辛酯,经中和后加入硫代硫酸钠,在乙醇溶剂中反应生成硫代硫酸钠代乙酸异辛酯,再以盐酸进行酸解反应,生成巯基乙酸异辛酯。原料消耗(kg/t)氯乙酸 800异辛酸 740硫代硫酸钠 2075

用途简介


广泛用于生产农药、医药和卤化聚烯烃的稳定剂、增塑剂

用途


广泛用于生产农药、医药和卤化聚烯烃的稳定剂、增塑剂

物化性质展开↓

外观与性状:
透明液体
密度:
0,97 g/cm3
熔点:
-31ºC
沸点:
96°C
闪点:
133°C
折射率:
1.46
蒸汽压:
0.00666mmHg at 25°C
其它信息:

1.       性状:无色透明液体

2.       密度(g/mL,25/4℃):0.9736

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):272

5.       沸点(ºC,常压):125

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºC):133

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,20ºC):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↓

包装等级:
III
风险类别:
6.1(b)
海关代码:
2930909090
危险类别码:
R22
安全说明:
S24
RTECS号:
AI7300000

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AI7300000
CHEMICAL NAME :
Acetic acid, mercapto-, isooctyl ester
CAS REGISTRY NUMBER :
25103-09-7
LAST UPDATED :
199710
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C10-H20-O2-S
MOLECULAR WEIGHT :
204.36
WISWESSER LINE NOTATION :
SH1VO5Y1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
348 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TRIPA7 Tin Research Institute, Publication. (Middlesex, UK) 1934-76. For publisher information, see IRIPDP. Volume(issue)/page/year: -,1,1973
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
1200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JEENAI Journal of Economic Entomology. (Entomological Soc. of America, 4603 Calvert Rd., College Park, MD 20740) V.1- 1908- Volume(issue)/page/year: 48,139,1955 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X1028 No. of Facilities: 568 (estimated) No. of Industries: 8 No. of Occupations: 8 No. of Employees: 3646 (estimated) No. of Female Employees: 681 (estimated)
生态数据:

广泛用于生产农药、医药和卤化聚烯烃的稳定剂、增塑剂

MSDS 展开↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : ISOOCTYL MERCAPTOACETATE    
    REACH No.        : A registration number is not available for this substance as the substance    
    or its uses are exempted from registration, the annual tonnage does not
    require a registration or the registration is envisaged for a later
    registration deadline.
    CAS-No.        : 25103-09-7    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

SECTION 2: Hazards identification
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008
    Eye irritation (Category 2), H319
    For the full text of the H-Statements mentioned in this Section, see Section 16.
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Xi, N Irritant, Dangerous for the R36, R51/53
    environment
    For the full text of the R-phrases mentioned in this Section, see Section 16.
  Label elements
  Labelling according Regulation (EC) No 1272/2008
    Pictogram
    Signal word        Warning    
    Hazard statement(s)
    H319        Causes serious eye irritation.    
    Precautionary statement(s)
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Formula        : C10H20O2S    
    Molecular Weight        : 204,33 g/mol    
    CAS-No.        : 25103-09-7    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  ISOOCTYL MERCAPTOACETATE
    Eye Irrit. 2; H319        -    
    For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

SECTION 4: First aid measures
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
  If swallowed
    Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
    The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
    section 11
  Indication of any immediate medical attention and special treatment needed
    no data available

SECTION 5: Firefighting measures
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides, Sulphur oxides
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid breathing vapours, mist or gas. Ensure adequate ventilation.
    For personal protection see section 8.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
    environment must be avoided.
  Methods and materials for containment and cleaning up
    Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed
    containers for disposal.
  Reference to other sections
    For disposal see section 13.

SECTION 7: Handling and storage
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
    For precautions see section 2.2.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
    opened must be carefully resealed and kept upright to prevent leakage.
  Specific end use(s)
    A part from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
    and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
  Body Protection
    impervious clothing, The type of protective equipment must be selected according to the
    concentration and amount of the dangerous substance at the specific workplace.
  Respiratory protection
    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. Use respirators and components tested and approved under appropriate government
    standards such as NIOSH (US) or CEN (EU).
  Control of environmental exposure
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into
    the environment must be avoided.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: liquid    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        no data available    
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        no data available    
    h) Evapouration rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- log Pow: 3,96
    octanol/water
    p) Auto-ignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

SECTION 10: Stability and reactivity
  Reactivity
    no data available
  Chemical stability
    Stable under recommended storage conditions.
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    no data available
  Incompatible materials
    Strong oxidizing agents
  Hazardous decomposition products
    Other decomposition products - no data available
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
    no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitisation
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: AI7300000
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.

SECTION 12: Ecological information
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
  Other adverse effects
    Toxic to aquatic life.
    no data available

SECTION 13: Disposal considerations
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: 3082        IMDG: 3082        IATA: 3082    
  UN proper shipping name
    ADR/RID: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, LIQUID, N.O.S. (ISOOCTYL
    MERCAPTOACETATE)
    IMDG: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, LIQUID, N.O.S. (ISOOCTYL
    MERCAPTOACETATE)
    IATA:        Environmentally hazardous substance, liquid, n.o.s. (ISOOCTYL MERCAPTOACETATE)    
  Transport hazard class(es)
    ADR/RID: 9        IMDG: 9        IATA: 9    
  Packaging group
    ADR/RID: III        IMDG: III        IATA: III    
  Environmental hazards
    ADR/RID: yes        IMDG Marine pollutant: yes        IATA: yes    
  Special precautions for user
  Further information
    EHS-Mark required (ADR 2.2.9.1.10, IMDG code 2.10.3) for single packagings and combination
    packagings containing inner packagings with Dangerous Goods > 5L for liquids or > 5kg for solids.

SECTION 15: Regulatory information
    This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
  Safety, health and environmental regulations/legislation specific for the substance or mixture
    no data available
  Chemical Safety Assessment
    For this product a chemical safety assessment was not carried out

SECTION 16: Other information
  Full text of H-Statements referred to under sections 2 and 3.
    Eye Irrit.        Eye irritation    
    H319        Causes serious eye irritation.    
  Full text of R-phrases referred to under sections 2 and 3
    R36        Irritating to eyes.    
    R51/53        Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic    
    environment.
  Further information
    Copyright 2013 Co. LLC. License granted to make unlimited paper copies for internal use
    only.
    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. Corporation and its Affiliates shall not be held
    liable for any damage resulting from handling or from contact with the above product. See
     and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

海关数据查看详细

中国海关编码:2930909090

概述:
2930909090. 其他有机硫化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 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
摘要/Summary:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . 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:58.00

2   摩尔体积m3/mol211.5

3   等张比容(90.2K):503.9

4   表面张力dyne/cm32.2

5   极化率10-24cm322.99

计算化学数据


1、   疏水参数计算参考值(XlogP):3.6

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:8

5、   拓扑分子极性表面积(TPSA):26.3

6、   重原子数:13

7、   表面电荷:0

8、   复杂度:135

9、   同位素原子数量:0

10、           确定原子立构中心数量:0

11、           不确定原子立构中心数量:0

12、           确定化学键立构中心数量:0

13、           不确定化学键立构中心数量:0

14、           共价键单元数量:1

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