2,6,6-三甲基-1-环己烯基乙醛

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品
  • 表征图谱

2,6,6-三甲基-1-环己烯基乙醛 基本信息

中文名称:
2,6,6-三甲基-1-环己烯基乙醛 
中文别名:
2,6,6-三甲基-1-环己烯基乙醛;
Β-环高柠檬醛;
β-环高柠檬醛;
2,6,6-三甲基-1-环己烯-1-乙醛;
β-Homocyclocitral 
英文名称:
1-Cyclohexene-1-acetaldehyde,2,6,6-trimethyl-
英文别名:
2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde;
2,6,6-trimethyl-1-cyclohexen-1-ylacetaldehyde;
1-CYCLOHEXENE-1-ACETALDEHYDE,2,6,6-TRIMETHYL;
FEMA No. 3474;
2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde;
|A-Homocyclocitral 
CAS No.:
472-66-2
分 子 式:
C11H18O
分 子 量:
166.26
精确分子量:
166.13600
PSA:
17.07000
MDL:
MFCD00012057
EINECS:
207-454-0
BRN:
1861593
InChI:
InChI=1/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3
危险品标志:
Xi
风险术语:
R36/37/38
安全术语:
S26S36
分子结构式:
SDS:
查看

2,6,6-三甲基-1-环己烯基乙醛 制备方法及用途

制备方法

用柠檬醛与氯代醋酸乙酯在乙醇钠存在下,进行缩合反应(Darzen Glycidic Ester Cordensation),然后加碱水解、脱羧,加酸环化得到产物。

合成制备方法

用柠檬醛与氯代醋酸乙酯在乙醇钠存在下,进行缩合反应(Darzen Glycidic Ester Cordensation),然后加碱水解、脱羧,加酸环化得到产物。

用途简介

日化、烟草、食品等行业,属于新型广谱型合成香料

用途

日化、烟草、食品等行业,属于新型广谱型合成香料

2,6,6-三甲基-1-环己烯基乙醛 物化性质

密度:
0.941
沸点:
58-59ºC (0.4 MMHG)
闪点:
88ºC
折射率:
1.485
蒸汽压:
0.0324mmHg at 25°C
存储条件/存储方法:

常温,密闭,避光,通风干燥处

稳定性相关:

1.常温常压下稳定,为浅黄色液体,多溶于乙醇、丙二醇等试剂。

2.具有木香、青香、壤香、樟脑香以及玫瑰香气。

3.存在于主流烟气中。

其它信息:

1.       性状:浅黄色液体

2.       密度(g/mL,25/4℃):0.941

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):58-59

6.       沸点(ºC,5.2kPa):未确定

7.       折射率 (n23D) :1.4815

8.       闪点(ºC):73

9.       比旋光度(º):

10.    自燃点或引燃温度(ºC):

11.    蒸气压(kPa,25ºC):

12.    饱和蒸气压(kPa,60ºC):

13.    燃烧热(KJ/mol):

14.    临界温度(ºC):

15.    临界压力(KPa):

16.    油水(辛醇/水)分配系数的对数值:

17.    爆炸上限(%,V/V):

18.    爆炸下限(%,V/V):

19.    溶解性:不溶于水

2,6,6-三甲基-1-环己烯基乙醛 安全信息

海关代码:
2912299000
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;

2,6,6-三甲基-1-环己烯基乙醛 毒理性

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。

2,6,6-三甲基-1-环己烯基乙醛 MSDS


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde    
    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.        : 472-66-2    
  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
    Skin irritation (Category 2), H315
    Eye irritation (Category 2), H319
    Specific target organ toxicity - single exposure (Category 3), H335
    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 Irritant        R36/37/38    
    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)
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H335        May cause respiratory irritation.    
    Precautionary statement(s)
    P261        Avoid breathing vapours.    
    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
    : β-Homocyclocitral
    Synonyms
    Formula        : C11H18O    
    Molecular Weight        : 166,26 g/mol    
    CAS-No.        : 472-66-2    
    EC-No.        : 207-454-0    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde
    CAS-No.        472-66-2        Skin Irrit. 2; Eye Irrit. 2; STOT        <= 100 %    
    EC-No.        207-454-0        SE 3; H315, H319, H335    
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde
    CAS-No.        472-66-2        Xi, R36/37/38        <= 100 %    
    EC-No.        207-454-0    
    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
    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
    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
  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
    Use personal protective equipment. Avoid breathing vapours, mist or gas. Ensure adequate ventilation.
    Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to
    form explosive concentrations. Vapours can accumulate in low areas.
    For personal protection see section 8.
  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 contact with skin and eyes. Avoid inhalation of vapour or mist.
    Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
    charge.
    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.
    Recommended storage temperature: 2 - 8 °C
    Store under inert gas.
  Specific end use(s)
    Apart 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
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
    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.
  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.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: liquid    
    Colour: yellow
    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 58 - 59 °C at 0,5 hPa - lit.
    boiling range
    g) Flash point        88 °C - closed cup    
    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        0,941 g/cm3 at 25 °C    
    n) Water solubility        no data available    
    o) Partition coefficient: n- no data available
    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
    Heat, flames and sparks.
  Incompatible materials
    Strong oxidizing agentsStrong oxidizing agents, Strong bases, Strong acids
  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
    Inhalation - May cause respiratory irritation.
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: Not available
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.
    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
    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
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

2,6,6-三甲基-1-环己烯基乙醛 海关数据

中国海关编码:2912299000

概述:
2912299000. 其他不含其他含氧基的环醛. 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, 四聚甲醛报明外观
摘要/Summary:
2912299000. other cyclic aldehydes without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

2,6,6-三甲基-1-环己烯基乙醛 分子结构与计算化学数据

计算化学数据

1.疏水参数计算参考值(XlogP):2.2

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:2

5.互变异构体数量:3

6.拓扑分子极性表面积17.1

7.重原子数量:12

8.表面电荷:0

9.复杂度:211

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

2,6,6-三甲基-1-环己烯基乙醛 上游产品

2,6,6-三甲基-1-环己烯基乙醛 表征图谱

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