盐酸莱克多巴胺

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

盐酸莱克多巴胺 基本信息

中文名称:
盐酸莱克多巴胺 
中文别名:
胡椒醛;
3,4-亚甲基二氧苯甲醛 
英文名称:
piperonal
英文别名:
piperonal;
HELIOTROPINE;
piperoanol;
PIPERINAL;
pipweonal;
Blue P;
Geliotropin;
1,3-benzodioxole-5-carbaldehyde;
FEMA 2911;
HELIOTROPIN;
Piperonyl aldehyde;
1,3-benzodioxole-5-carboxaldehyde;
PIPERONAL 
CAS No.:
120-57-0
分 子 式:
C8H6O3
分 子 量:
150.13100
精确分子量:
150.03200
PSA:
35.53000
MDL:
MFCD00005828
EINECS:
204-409-7
BRN:
131691
InChI:
The Key: SATCULPHIDQDRE-UHFFFAOYSA-N
风险术语:
38-52/53
分子结构式:
SDS:
查看

盐酸莱克多巴胺 制备方法及用途

制备方法

1.以黄樟油素为原料可制取洋茉莉醛。 在10份酒精中加入6份氢氧化钾,投入异构化反应釜中。搅拌并加热至回流以使氢氧化钾溶解。然后在此溶液中加入6份纯黄樟油素,缓缓加热混合物,使之回流,反应15~20h 。反应完毕后,冷却混合物,再用水稀释,然后蒸去大部分的酒精。余下的粗异黄樟油素用真空分馏的方法除去其中杂质。在搪玻璃反应釜中,先投入26份蒸馏水,11.6份重铬酸钠,少量对氨基苯碘酸,搅拌溶解。加入6.6份异黄樟油素,在室温下搅拌混合后,一边搅拌,一边缓缓加入98%的工业用硫酸。因反应放热,需在夹套中通冷水冷却,并要求加硫酸的速度缓慢。硫酸加完后,继续反应0.5h后静置分层。分出苯层,余下的酸 性混合物再在40℃下用8份苯再萃取一次。合并二次萃取的苯液,洗涤并中和,再将苯蒸出 ( 回收) 。蒸馏釜中留下的粗制洋茉莉醛再进行真空分馏即得半固态的洋茉莉醛。将它溶于等量的95%酒精中,微热,使洋茉莉醛完全溶解,加适量活性炭搅拌0.5h,再过滤,冷却,结晶,低温干燥,可得到洋茉莉醛。 2. 烟草:BU,14;合成:有半合成法和全合成法。半合成法系以天然黄樟油中的黄樟油素为原料,在碱性条件下异构化成为异黄樟油素,再用臭氧氧化成为洋茉莉醛。全合成法系以邻苯二酚和乙醛酸为原料合成。

合成制备方法

1.以黄樟油素为原料可制取洋茉莉醛。

在10份酒精中加入6份氢氧化钾,投入异构化反应釜中。搅拌并加热至回流以使氢氧化钾溶解。然后在此溶液中加入6份纯黄樟油素,缓缓加热混合物,使之回流,反应15~20h 。反应完毕后,冷却混合物,再用水稀释,然后蒸去大部分的酒精。余下的粗异黄樟油素用真空分馏的方法除去其中杂质。在搪玻璃反应釜中,先投入26份蒸馏水,11.6份重铬酸钠,少量对氨基苯碘酸,搅拌溶解。加入6.6份异黄樟油素,在室温下搅拌混合后,一边搅拌,一边缓缓加入98%的工业用硫酸。因反应放热,需在夹套中通冷水冷却,并要求加硫酸的速度缓慢。硫酸加完后,继续反应0.5h后静置分层。分出苯层,余下的酸
性混合物再在40℃下用8份苯再萃取一次。合并二次萃取的苯液,洗涤并中和,再将苯蒸出 ( 回收) 。蒸馏釜中留下的粗制洋茉莉醛再进行真空分馏即得半固态的洋茉莉醛。将它溶于等量的95%酒精中,微热,使洋茉莉醛完全溶解,加适量活性炭搅拌0.5h,再过滤,冷却,结晶,低温干燥,可得到洋茉莉醛。

2. 烟草:BU,14;合成:有半合成法和全合成法。半合成法系以天然黄樟油中的黄樟油素为原料,在碱性条件下异构化成为异黄樟油素,再用臭氧氧化成为洋茉莉醛。全合成法系以邻苯二酚和乙醛酸为原料合成。

用途简介

1.可用作食用香精配制原料(GB 2760—86) 2.用于配制香草、桃子、草莓、樱桃等食用香精,还用于可乐、酒和烟草等。在口香糖中使用量为36mg/kg;烘烤食品中18mg/kg;糖果中7.4mg/kg;冷饮中7mg/kg;软饮料中6.0mg/kg;布丁类中55.8mg/kg. 3. 广泛用于食品香精、烟用香精、皂用以及日用化妆品香精中。不仅是洋茉莉花香型香精的调和主剂,同时也是定香剂,在葵花、百合、紫罗兰等许多花香精中都有应用。还用作食品的杀虫剂、电镀工业中的光亮剂等。

用途

1.可用作食用香精配制原料(GB 2760—86)

2.用于配制香草、桃子、草莓、樱桃等食用香精,还用于可乐、酒和烟草等。在口香糖中使用量为36mg/kg;烘烤食品中18mg/kg;糖果中7.4mg/kg;冷饮中7mg/kg;软饮料中6.0mg/kg;布丁类中55.8mg/kg.

3. 广泛用于食品香精、烟用香精、皂用以及日用化妆品香精中。不仅是洋茉莉花香型香精的调和主剂,同时也是定香剂,在葵花、百合、紫罗兰等许多花香精中都有应用。还用作食品的杀虫剂、电镀工业中的光亮剂等。

盐酸莱克多巴胺 物化性质

外观与性状:
白色或黄白色闪光结晶,在空气中露光后呈红棕色。呈甜的香草和樱桃似香气。熔点37℃,沸点264℃。极易溶于乙醇和乙醚,溶于丙二醇和大多数非挥发性油,微溶于矿物油,不溶于甘油和水。 天然品少量存在于笃斯越橘、甜瓜、香胡椒、鸡、雪莉酒、刺槐属等花油和香荚兰豆等中。
密度:
1.337g/cm3
熔点:
35-39 °C(lit.)
沸点:
264 °C(lit.)
闪点:
>230 °F
水溶解性:
Slightly soluble
存储条件/存储方法:
Dark Room
稳定性相关:

在夏季气温高时贮藏及在日光照射下易变颜色。常温下于稀的酸、碱中稳定。

其它信息:

1. 性状:白色结晶,具有洋茉莉花芳香。

盐酸莱克多巴胺 安全信息

海关代码:
2932930000
WGK_Germany:
2
德国有关水污染物质的分类清单
危险类别码:
R38:Irritating to the skin. R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment .
安全说明:
S61-S24/25
RTECS号:
TO1575000
安全标志:
S61:避免排放到环境中。参考专门的说明/安全数据表。
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

盐酸莱克多巴胺 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TO1575000
CHEMICAL NAME :
Piperonal
CAS REGISTRY NUMBER :
120-57-0
LAST UPDATED :
199710
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C8-H6-O3
MOLECULAR WEIGHT :
150.14
WISWESSER LINE NOTATION :
T56 BO DO CHJ GVH

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Human
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2700 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - excitement Behavioral - ataxia
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>5 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1500 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - muscle weakness Behavioral - ataxia
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
480 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - respiratory depression Lungs, Thorax, or Respiration - other changes

MUTATION DATA

TYPE OF TEST :
Sister chromatid exchange
TEST SYSTEM :
Bird - chicken Embryo
DOSE/DURATION :
2 mg
REFERENCE :
CHYCDW Zhonghua Yufangyixue Zazhi. Chinese Journal of Preventive Medicine. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) Beginning history not known. Volume(issue)/page/year: 20,254,1986 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83199 No. of Facilities: 128 (estimated) No. of Industries: 7 No. of Occupations: 37 No. of Employees: 7982 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83199 No. of Facilities: 6503 (estimated) No. of Industries: 46 No. of Occupations: 77 No. of Employees: 113433 (estimated) No. of Female Employees: 68861 (estimated)
毒理学数据:

1、急性毒性:大鼠经口LD50:2700mg/kg

大鼠经皮下LD50:>5mg/kg

大鼠腹膜腔LD50:1500mg/kg

小鼠腹膜腔LC50:480mg/kg

狗经口LD50:5mg/kg

豚鼠经口LD50:2 mg/kg

兔子经口LD50:5mg/kg

2、变性:人体淋巴细胞:120ug/L;鸡胚胎:2mg

盐酸莱克多巴胺 MSDS


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : Piperonal    
    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.        : 120-57-0    
  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
    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        R38    
    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.    
    Precautionary statement(s)        none    
    Supplemental Hazard        none    
    Statements
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Formula        : C8H6O3    
    Molecular Weight        : 150,13 g/mol    
    CAS-No.        : 120-57-0    
    EC-No.        : 204-409-7    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  Piperonal
    CAS-No.        120-57-0        Skin Irrit. 2; H315        <= 100 %    
    EC-No.        204-409-7    
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  Piperonal
    CAS-No.        120-57-0        Xi, R38        <= 100 %    
    EC-No.        204-409-7    
    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
  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 dust formation. Avoid breathing vapours, mist or gas. Ensure
    adequate ventilation. Avoid breathing dust.
    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
    Pick up and arrange disposal without creating dust. Sweep up and shovel. 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 formation of dust and aerosols.
    Provide appropriate exhaust ventilation at places where dust is formed.
    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.
    Light sensitive.
  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
    For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
    level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
    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: solid    
    Colour: colourless
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        Melting point/range: 33 - 38 °C    
    point
    f) Initial boiling point and 263 °C at 1.013 hPa
    boiling range
    g) Flash point        65,62 °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        1 hPa at 87 °C    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- log Pow: 1,05
    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, Strong bases
  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 - 2.700 mg/kg
    Remarks: Behavioral:Somnolence (general depressed activity). Behavioral:Excitement. Behavioral:Ataxia.
    LD50 Dermal - rat - > 5.000 mg/kg
  Skin corrosion/irritation
    Skin - guinea pig
    Result: Skin irritation - 48 h
  Serious eye damage/eye irritation
    Eyes - rabbit
    Result: Mild eye irritation - 48 h
  Respiratory or skin sensitisation
    no data available
  Germ cell mutagenicity
    Human
    lymphocyte
    Sister chromatid exchange
    Chicken
    Embryo
    Sister chromatid exchange
  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: TO1575000
    Central nervous system depression, 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
    Harmful 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. Dissolve or mix the material
    with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
  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

盐酸莱克多巴胺 分子结构与计算化学数据

分子结构数据

1、   摩尔折射率:39.16

2、   摩尔体积(cm3/mol):112.2                

3、   等张比容(90.2K):307.6

4、   表面张力(dyne/cm):56.4

5、   介电常数:

6、   偶极距(10-24cm3):

7、   极化率:15.52

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:3

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积35.5

7.重原子数量:11

8.表面电荷:0

9.复杂度:157

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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