甲位戊基桂醛

甲位戊基桂醛 基本信息
CAS号 122-40-7 分子式 C14H18O
分子量 202.29200 精确质量  202.13600
PSA  17.07000 LogP  3.84920

基本信息 展开↓

CAS号:
122-40-7
3D弹球模型:
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分子式:
C14H18O
分子量:
202.29200
中文名称:
甲位戊基桂醛
英文名称:
Amylcinnamaldehyde
中文别名:
甲位戊基桂醛;
甲位戊基肉桂醛;
Alpha-戊基肉桂醛;
2-(苯基亚甲基)庚醛;
a-戊基肉桂醛;
α-戊基肉桂醛;
A-戊基肉桂醛;
alpha-戍基肉桂醛;
alpha-戊基肉桂醛;
素馨醛
英文别名:
Amylcinnamaldehyde;
FEMA 2061;
2-Benzylideneheptanal;
Flomine;
2-Amyl-3-phenyl-2-propenal;
Amyl cinnamal;
Jasminaldehyde;
2-Amyl-3-phenylacrylaldehyde;
JASMINAL;
α-Amylcinnamaldehyde;
Jasminealde-hyde;
AMYL CINNAMAL;
α-Pentylcinnamaldehyde
精确分子量/精确质量:
202.13600
极性分子表面积/PSA:
17.07000
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:
MFCD00006988
EINECS:
204-541-5
PubChem:
24857376
InChI:
InChI=1/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11-

生产制备方法及用途展开↓

制备方法


1.是茉莉花油的主要成分之一,工业上主要由干馏蓖麻油得到的庚醛与苯甲醛缩合来制取。反应式如下: 2.在甲醇的碱水溶液里加入苯甲醛,并在32℃时逐渐加入庚醛进行反应,然后向反应体中加入水,分液收取油相(粗产品)。粗产品用饱和食盐水洗涤后减压蒸馏收集140~145℃(0 67kPa)的馏分,可得茉莉醛。 3.由苯甲醛与庚醛在碱性乙醇溶液中缩合而得。

合成制备方法


1.是茉莉花油的主要成分之一,工业上主要由干馏蓖麻油得到的庚醛与苯甲醛缩合来制取。反应式如下:

2.在甲醇的碱水溶液里加入苯甲醛,并在32℃时逐渐加入庚醛进行反应,然后向反应体中加入水,分液收取油相(粗产品)。粗产品用饱和食盐水洗涤后减压蒸馏收集140~145℃(067kPa)的馏分,可得茉莉醛。

3.由苯甲醛与庚醛在碱性乙醇溶液中缩合而得。

用途简介


是一种应用较广的重要香料,与苯乙醇同用可比拟茉莉酮用于各种花香型配方,特别是茉莉、铃兰、紫丁香等。在皂用香精中一般用量为2%-10%。也可作为食用香料,微量用于苹果、杏子、桃子、草莓、胡桃及辛香味等香精。代替或部分代替甲位己基桂醛应用于低档皂用洗涤剂香精可获得更突发的花香。

用途


1.用于食品增香剂、化妆品香精和皂用香精等。

2.用于调配苹果、草莓、樱桃、桃子、杏仁等食用香精。一般在口香糖中15mg/kg;烘烤食品4.5mg/kg;糖果中4.0mg/kg;冷饮中1.5mg/kg;软饮料中1.3mg/kg。

3.用于有机合成。

物化性质展开↓

外观与性状:
透明至淡黄色液体
密度:
0.97 g/mL at 25 °C(lit.)
沸点:
287-290 °C(lit.)
闪点:
>230 °F
折射率:
n20/D 1.557(lit.)
蒸汽压:
0.00233mmHg at 25°C
存储条件/存储方法:
库房通风低温干燥
其它信息:

1.性状:淡黄色至黄色透明液体

安全信息展开↓

海关代码:
2912299000
WGK_Germany:
2
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S26-S37/39
RTECS号:
GD6825000
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。
:
危险标志:
Xi:Irritant

合成路线查看所有的合成路线

  • 111-71-7

    庚醛

  • +

  • 100-52-7

    苯甲醛

  • ~87%

  • 122-40-7

    甲位戊基桂醛

  • 111-71-7

    庚醛

  • +

  • 64-17-5

    乙醇

  • +

  • 100-52-7

    苯甲醛

  • 122-40-7

    甲位戊基桂醛

  • 111-71-7

    庚醛

  • +

  • 100-52-7

    苯甲醛

  • 111-14-8

    庚酸

  • +

  • 122-40-7

    甲位戊基桂醛

化学图谱

  1. α-戊基肉桂醛质谱(MS)

  2. α-戊基肉桂醛红外图谱(IR1)

  3. α-戊基肉桂醛核磁图(13CNMR)

  4. α-戊基肉桂醛Raman光谱

  5. α-戊基肉桂醛核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GD6825000
CHEMICAL NAME :
Cinnamaldehyde, alpha-pentyl-
CAS REGISTRY NUMBER :
122-40-7
BEILSTEIN REFERENCE NO. :
0511292
LAST UPDATED :
199712
DATA ITEMS CITED :
8
MOLECULAR FORMULA :
C14-H18-O
MOLECULAR WEIGHT :
202.32
WISWESSER LINE NOTATION :
VHY5&U1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
CTOIDG Cosmetics and Toiletries. (Allured Pub. Corp., POB 318, Wheaton, IL 60189) V.91- 1976- Volume(issue)/page/year: 94(8),41,1979
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - guinea pig
REFERENCE :
ADVEA4 Acta Dermato-Venereologica. (Almqvist & Wiksell, POB 45150, S-10430 Stockholm, Sweden) V.1- 1920- Volume(issue)/page/year: 58,121,1978
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - guinea pig
REFERENCE :
CTOIDG Cosmetics and Toiletries. (Allured Pub. Corp., POB 318, Wheaton, IL 60189) V.91- 1976- Volume(issue)/page/year: 94(8),41,1979 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3730 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - somnolence (general depressed activity)
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 2,327,1964 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X1835 No. of Facilities: 6963 (estimated) No. of Industries: 22 No. of Occupations: 31 No. of Employees: 79408 (estimated) No. of Female Employees: 47945 (estimated)
毒理学数据:

1、急性毒性:大鼠经口LD50:3.7g/kg;兔子皮试LD50:>2g/kg

MSDS 展开↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    : α-Amylcinnamaldehyde
    Product name
    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.        : 122-40-7    
  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
    Skin sensitisation (Category 1), H317
    Chronic aquatic toxicity (Category 2), H411
    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        R43    
    N Dangerous for the        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)
    H317        May cause an allergic skin reaction.    
    H411        Toxic to aquatic life with long lasting effects.    
    Precautionary statement(s)
    P273        Avoid release to the environment.    
    P280        Wear protective gloves.    
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Formula        : C14H18O    
    Molecular Weight        : 202,29 g/mol    
    CAS-No.        : 122-40-7    
    EC-No.        : 204-541-5    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  α-Amylcinnamaldehyde
    CAS-No.        122-40-7        Skin Sens. 1; Aquatic Chronic        <= 100 %    
    EC-No.        204-541-5        2; H317, H411    
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  α-Amylcinnamaldehyde
    CAS-No.        122-40-7        Xi, N, R43 - R51/53        <= 100 %    
    EC-No.        204-541-5    
    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
    Flush eyes with water as a precaution.
  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
  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.
    Recommended storage temperature: 2 - 8 °C
    Air sensitive.
  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
    Face shield and safety glasses 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
    Complete suit protecting against chemicals, 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: viscous    
    Colour: yellow
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        Melting point/range: < 0 °C    
    point
    f) Initial boiling point and 287 - 290 °C - lit.
    boiling range
    g) Flash point        146 °C    
    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        0,1 hPa at 50 °C    
    l) Vapour density        no data available    
    m) Relative density        0,97 g/cm3 at 25 °C    
    n) Water solubility        ca.8,6 g/l    
    o) Partition coefficient: n- log Pow: 4,7
    octanol/water
    p) Auto-ignition        231 °C    
    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 bases, 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
    LD50 Oral - rat - 3.730 mg/kg
    Remarks: Sense Organs and Special Senses (Nose, Eye, Ear, and Taste):Olfaction:Other changes. Sense
    Organs and Special Senses (Nose, Eye, Ear, and Taste):Eye:Other. Behavioral:Somnolence (general
    depressed activity).
    Inhalation: no data available
    LD50 Dermal - rabbit - > 2.000 mg/kg
  Skin corrosion/irritation
    Skin - Human
    Result: No skin irritation
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitisation
    no data available
  Germ cell mutagenicity
    Result: Not mutagenic in Ames Test.
  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: GD6825000
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.

SECTION 12: Ecological information
  Toxicity
    Toxicity to fish        LC50 - Danio rerio (zebra fish) - 3 mg/l - 96 h    
    (OECD Test Guideline 203)
    Toxicity to daphnia and EC50 - Daphnia magna (Water flea) - 1,1 mg/l - 48 h
    other aquatic
    invertebrates
    Toxicity to algae        EC50 - Algae - 1,89 mg/l - 72 h    
  Persistence and degradability
    Biodegradability        Result: - Readily biodegradable.    
    (OECD Test Guideline 301B)
  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 with long lasting effects.

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. (α-Amylcinnamaldehyde)
    ENVIRONMENTALLY HAZARDOUS SUBSTANCE, LIQUID, N.O.S. (α-Amylcinnamaldehyde)
    IMDG:
    Environmentally hazardous substance, liquid, n.o.s. (α-Amylcinnamaldehyde)
    IATA:
  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
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

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%

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:65.33

2、   摩尔体积(cm3/mol):210.0

3、   等张比容(90.2K):514.2

4、   表面张力(dyne/cm):35.9

5、   介电常数:

6、   偶极距(10-24cm3):

7、   极化率:25.90

计算化学数据


1、   疏水参数计算参考值(XlogP):4.2

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:6

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):17.1

7、   重原子数量:15

8、   表面电荷:0

9、   复杂度:199

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:1

14、 不确定化学键立构中心数量:0

15、 共价键单元数量:1

上下游相关产品

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  • 111-71-7

    庚醛

  • 100-52-7

    苯甲醛

  • 64-17-5

    乙醇

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  • 92368-90-6

    Β-戊基-1-苯基丙醇

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