β-紫罗兰醇

β-紫罗兰醇 基本信息
CAS号 22029-76-1 分子式 C13H22O
分子量 194.31300 精确质量  194.16700
PSA  20.23000 LogP  3.45000

等价的CAS号:

22029-76-1,27008-60-2,35031-11-9,53078-25-4,53108-96-6,81600-95-5,81801-17-4,83348-85-0,472-80-0

基本信息 展开↓

CAS号:
22029-76-1
3D弹球模型:
立即前往扯扯看
分子式:
C13H22O
分子量:
194.31300
中文名称:
β-紫罗兰醇
英文名称:
β-IONOL
中文别名:
β-紫罗兰醇;
4-(2,6,6-三甲基-1-环己烯-1-基)-3-丁烯-2-醇;
4-(2,6,6-三甲基环己烯基-1-基)-3-丁烯-2-醇
英文别名:
β-IONOL;
FEMA 3625;
4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-ol
精确分子量/精确质量:
194.16700
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。
EINECS:
244-735-7
BRN:
2208695
InChI:
The Key: CNOPDZWOYFOHGN-BQYQJAHWSA-N

生产制备方法及用途展开↓

制备方法


合成:用β-紫罗兰酮还原而得。

合成制备方法


1. 烟草:FC,18;合成:用β-紫罗兰酮还原而得。

用途简介


用途


 

物化性质展开↓

外观与性状:
无色液体
密度:
0.928 g/mL at 20ºC(lit.)
沸点:
107ºC3 mm Hg(lit.)
闪点:
105.7ºC
折射率:
n20/D 1.501
蒸汽压:
0.000431mmHg at 25°C
稳定性相关:

1. 存在于烟叶中。

其它信息:

1. 性状:液体,有强烈的覆盆子和紫罗兰香气,并有水果和木香 香调。

2. 沸点(ºC):130.5 (1.93kpa)

3. 闪点(ºC):93

4. 相对密度(d204)   :0.9243

5.  折射率 (n20D) :1.4969

.

安全信息展开↓

安全说明:
S23-S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。
S23:不要吸入蒸汽。

合成路线查看所有的合成路线

  • 79-77-6

    β-紫罗酮

  • ~97%

  • 22029-76-1

    β-紫罗兰醇

  • 79-77-6

    β-紫罗酮

  • ~36%

  • 22029-76-1

    β-紫罗兰醇

  • +

  • 17283-81-7

    BETA-二氢紫罗兰酮

  • 35156-37-7

    (E)-trimethyl((4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl)oxy)silane

  • 22029-76-1

    β-紫罗兰醇

  • +

  • 40244-26-6

    40244-26-6

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EM9630000
CHEMICAL NAME :
3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CAS REGISTRY NUMBER :
22029-76-1
LAST UPDATED :
199701
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C13-H22-O

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 26,361,1988
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 26,361,1988

MSDS 展开↓


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
  Product identifiers
    : β-Ionol
    Product name
    CAS-No.        : 22029-76-1    
  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
    Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
    Not a hazardous substance or mixture according to EC-directives 67/548/EEC or 1999/45/EC.
  Label elements
    The product does not need to be labelled in accordance with EC directives or respective national laws.
  Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substances
    Synonyms        : 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-ol    
    beta-Ionol
    Formula        : C13H22O    
    Molecular Weight        : 194,31 g/mol    

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
    Flush eyes with water as a precaution.
  If swallowed
    Do NOT induce vomiting. 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
  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
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    Use water spray to cool unopened containers.

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions, protective equipment and emergency procedures
    Avoid breathing vapors, mist or gas. Remove all sources of ignition. Beware of vapours accumulating to
    form explosive concentrations. Vapours can accumulate in low areas.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
    place in container for disposal according to local regulations (see section 13). 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 inhalation of vapour or mist.
    Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
    charge.
  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.
    Store under inert gas. Air sensitive.
  Specific end uses
    no data available

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).

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 107 °C at 4 hPa
    boiling range
    g) Flash point        93 °C - closed cup    
    h) Evaporation 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        0,928 g/mL at 20 °C    
    n) Water solubility        insoluble    
    o) Partition coefficient: n- no data available
    octanol/water
    p) Autoignition        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
    no data available
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    Heat, flames and sparks.
  Incompatible materials
    Strong oxidizing agents
  Hazardous decomposition products
    Other decomposition products - no data available

Section 11. TOXICOLOGICAL INFORMATION
  Information on toxicological effects
  Acute toxicity
    LD50 Dermal - rabbit - > 5.000 mg/kg
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    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
  Potential health effects
  Inhalation        May be harmful if inhaled. May cause respiratory tract irritation.    
  Ingestion        May be harmful if swallowed.    
  Skin        May be harmful if absorbed through skin. May cause skin irritation.    
  Eyes        May cause eye irritation.    
  Additional Information
    RTECS: EM9630000

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
    no data available
  Other adverse effects
    no data available

Section 13. DISPOSAL CONSIDERATIONS
  Waste treatment methods
  Product
    This combustible material may be burned in a chemical incinerator equipped with an afterburner and
    scrubber. 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: -        IMDG: -        IATA: -    
  UN proper shipping name
    ADR/RID: Not dangerous goods
    IMDG: Not dangerous goods
    IATA:        Not dangerous goods    
  Transport hazard class(es)
    ADR/RID: -        IMDG: -        IATA: -    
  Packaging group
    ADR/RID: -        IMDG: -        IATA: -    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for user
    no data available

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
    no data available

Section 16. OTHER INFORMATION
  Further information
    Copyright 2012 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.

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:63.16

2、  摩尔体积(cm3/mol):204.4

3、  等张比容(90.2K):500.1

4、  表面张力(dyne/cm):35.8

5、  极化率(10-24cm3):25.04

上下游相关产品

上游产品

更多
  • 79-77-6

    β-紫罗酮

  • 127-41-3

    alpha-紫罗酮

  • 432-25-7

    BETA-环柠檬醛

  • 35156-37-7

    (E)-trimethyl((4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl)oxy)silane

  • 43126-16-5

    4-(2,2,6-Trimethylcyclohex-1-en-1-yl)-3-butin-2-yl-acetat

下游产品

更多
  • 23726-93-4

    大马士酮

  • 23726-91-2

    (E)-1-(2,6,6-三甲基-1-环己烯-1-基)-2-丁烯-1-酮

  • 79-77-6

    β-紫罗酮

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便