乙酸二甲基苄基甲醇酯

  • 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

乙酸二甲基苄基甲醇酯 基本信息

中文名称:
乙酸二甲基苄基甲醇酯 
中文别名:
乙酸二甲基苄基原酯;
α,α-二甲基苯乙基醋酸酯;
1,1-二甲基-2-苯基乙酸乙酯;
1,1-二甲基-2-苯基乙基乙酸酯;
原乙酸二甲基苄基酯 
英文名称:
Dimethylbenzylcarbinyl acetate
英文别名:
Dimethylbenzylcarbinyl Acetate;
(2-methyl-1-phenylpropan-2-yl) acetate;
α,α-Dimethylphenethyl Acetate;
1,1-Dimethyl-2-phenylethyl Acetate;
Acetic Acid 1,1-Dimethyl-2-phenylethyl Ester;
Dimethylbenzylcarbinyl acetate;
Acetic Acid α,α-Dimethylphenethyl Ester 
CAS No.:
151-05-3
分 子 式:
C12H16O2
分 子 量:
192.25
精确分子量:
192.11500
PSA:
26.30000
MDL:
MFCD00026196
EINECS:
205-781-3
InChI:
InChI=1/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
危险品标志:

IrritantXi
风险术语:
36/38
安全术语:
S26;S36
分子结构式:
SDS:
查看

乙酸二甲基苄基甲醇酯 制备方法及用途

制备方法

由二甲基苄基原醇与醋酐直接酯化而成。

合成制备方法

由二甲基苄基原醇与醋酐直接酯化而成。

用途简介

可用来增强头香和体香,常用于风信子、玉兰、紫丁香、铃兰花香的香精配方中。此外,也可用于玫瑰、香叶、茉莉、素心兰等香精配方中,能提调香气,使之清鲜飘逸。入香水香精能赋予花香。香皂香精中、食用香精中也可用它。

用途

1. GB 2760—96规定为允许使用的食用香料。主要用于配制梨、樱桃、草莓等水果型香精。

2. 用于调配多种化妆、皂用和食品香精.

3. 可用来增强头香和体香,常用于风信子、玉兰、紫丁香、铃兰花香的香精配方中。此外,也可用于玫瑰、香叶、茉莉、素心兰等香精配方中,能提调香气,使之清鲜飘逸。入香水香精能赋予花香。香皂香精中、食用香精中也可用它。

乙酸二甲基苄基甲醇酯 物化性质

外观与性状:
无色和透明
密度:
0.998 g/mL at 25 °C(lit.)
沸点:
250 °C(lit.)
闪点:
206 °F
折射率:
n20/D 1.4925(lit.)
蒸汽压:
0.0139mmHg at 25°C
存储条件/存储方法:
通风低温干燥
稳定性相关:

常温常压下稳定。

禁配物:强氧化剂

其它信息:

一、物性数据:

1.性状:无色透明液体,似花香、果香香气。

2.密度(g/mL ,25/4℃):0.998

3.折射率(nD20):1.4925

4.闪点(°F):206

5.沸点(ºC):250

6.溶解性:溶于乙醇、大多数非挥发性油和矿物油,微溶于丙二醇,不溶于甘油和水。

乙酸二甲基苄基甲醇酯 安全信息

海关代码:
2915390090
WGK_Germany:
2
德国有关水污染物质的分类清单
危险类别码:
R36/38
安全说明:
S26-S36
RTECS号:
SG8100000
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;

乙酸二甲基苄基甲醇酯 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SG8100000
CHEMICAL NAME :
Phenethyl alcohol, alpha,alpha-dimethyl-, acetate
CAS REGISTRY NUMBER :
151-05-3
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C12-H16-O2
MOLECULAR WEIGHT :
192.28
WISWESSER LINE NOTATION :
1VOX1&1&1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 12,533,1974 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3300 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 12,533,1974 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X7419 No. of Facilities: 66 (estimated) No. of Industries: 3 No. of Occupations: 8 No. of Employees: 2922 (estimated) No. of Female Employees: 877 (estimated)
毒理学数据:

二、毒理学数据:

1、急性毒性:大鼠经口LD503300 mg/kg

生态数据:

三、生态学数据:

其它有害作用:该物质对环境可能有危害,对水体应给予特别注意。

乙酸二甲基苄基甲醇酯 MSDS


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : α,α-Dimethylphenethyl acetate    
    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.        : 151-05-3    
  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
    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        R36/38    
    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.    
    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        : C12H16O2    
    Molecular Weight        : 192,25 g/mol    
    CAS-No.        : 151-05-3    
    EC-No.        : 205-781-3    
  Hazardous ingredients according to Regulation (EC) No 1272/2008
    Component        Classification        Concentration    
  α,α-Dimethylphenethyl acetate
    CAS-No.        151-05-3        Skin Irrit. 2; Eye Irrit. 2; H315,        <= 100 %    
    EC-No.        205-781-3        H319    
  Hazardous ingredients according to Directive 1999/45/EC
    Component        Classification        Concentration    
  α,α-Dimethylphenethyl acetate
    CAS-No.        151-05-3        Xi, R36/38        <= 100 %    
    EC-No.        205-781-3    
    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 breathing vapours, mist or gas. Ensure adequate ventilation.
    For personal protection see section 8.
  Environmental precautions
    Do not let product enter drains.
  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.
    Normal measures for preventive fire protection.
    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)
    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
    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
    Do not let product enter drains.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: liquid    
    Colour: colourless
    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 250 °C - lit.
    boiling range
    g) Flash point        97 °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        0,998 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
    no data available
  Incompatible materials
    Strong oxidizing agents, Strong acids, 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 - 3.300 mg/kg
  Skin corrosion/irritation
    Skin - rabbit
  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: SG8100000
    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
    Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
    professional waste disposal service to dispose of this material.
  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
    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    
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    Skin Irrit.        Skin irritation    
  Full text of R-phrases referred to under sections 2 and 3
    Xi        Irritant    
    R36/38        Irritating to eyes and skin.    
  Further information
    Copyright 2014 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.

乙酸二甲基苄基甲醇酯 海关数据

中国海关编码:2915390090

概述:
2915390090. 其他乙酸酯. 增值税率:17.0%. 退税率:13.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 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
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary:
2915390090. esters of acetic acid. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:5.5%. General tariff:30.0%

乙酸二甲基苄基甲醇酯 分子结构与计算化学数据

分子结构数据

 

五、分子性质数据:

1、  摩尔折射率:56.07

2、  摩尔体积(m3/mol):191.8

3、  等张比容(90.2K):462.8

4、  表面张力(dyne/cm):33.9

5、  极化率10-24cm3):22.22

计算化学数据

1.疏水参数计算参考值(XlogP):2.7

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:4

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:14

8.表面电荷:0

9.复杂度:191

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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