月桂酸甲酯

月桂酸甲酯 基本信息
CAS号 111-82-0 分子式 C13H26O2
分子量 214.34400 精确质量 　214.19300
PSA 　26.30000 LogP 　4.08030
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
111-82-0
3D弹球模型：
立即前往扯扯看
分子式：
C13H26O2
分子量：
214.34400
中文名称：
月桂酸甲酯
英文名称：
methyl laurate
中文别名：
月桂酸甲酯;
十二酸甲酯;
十二酸
英文别名：
methyl laurate;
methyl dodecanoate;
METHYL LAURATE;
Methyldodecanoate;
Methyl dodecanoate;
Methyl Laurate;
Lauric Acid Methyl Ester;
Lauric acid methyl ester,Methyl dodecanoate
精确分子量/精确质量：
214.19300
极性分子表面积/PSA：
26.30000
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：
MFCD00008966
EINECS：
203-911-3
BRN：
1767780
InChI：
InChI=1/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3

生产制备方法及用途展开↓

制备方法

1.由月桂酸与甲醇酯化而得。将月桂酸、无水甲醇和浓硫酸的混合物加热回流18h，将反应倒入水中，分出酯层。依次用水、饱和碳酸氢钠溶液和水洗涤。经干燥后进行蒸馏，收集261-263℃馏分，即为十二酸甲酯，收率81%。2. 烟草：BU，56；OR，26；FC，18， 40。

合成制备方法

1.由月桂酸与甲醇酯化而得。将月桂酸、无水甲醇和浓硫酸的混合物加热回流18h，将反应倒入水中，分出酯层。依次用水、饱和碳酸氢钠溶液和水洗涤。经干燥后进行蒸馏，收集261-263℃馏分，即为十二酸甲酯，收率81%。

2. 烟草：BU，56；OR，26；FC，18， 40。

用途简介

主要用于食用香精和日化香精的配制。

用途

主要用于香料添加剂和医药方面。用作有机合成中间体制取精细化学品、食品用香料，主要用于配制乳类香精。

物化性质展开↓

外观与性状：
透明液体
密度：
0.87 g/mL at 25 °C(lit.)
熔点：
4-5 °C(lit.)
沸点：
262 °C766 mm Hg(lit.)
闪点：
>230 °F
折射率：
n20/D 1.432
蒸汽压：
0.0105mmHg at 25°C
存储条件/存储方法：

以镀锌桶包装。贮存于阴凉、干燥处。远离火种和热源。

稳定性相关：

1. 禁止与强氧化剂接触。

2. 存在于烤烟烟叶、白肋烟烟叶、香料烟烟叶中。

其它信息：

1.     性状：无色油状液体

2.     密度（g/mL,35℃）：0.8702

3.     相对密度：0.8702（20℃）

4.     熔点（ºC）：4.5~5

5.     沸点（ºC,102kpa）：267

6.     沸点（ºC,2.0kpa）：141

7.    溶解性：能与乙醇、乙醚、苯、丙酮混溶，不溶于水。

8.     常温折射率（n20）：1.4319

9.     常温折射率（n25）：1.4220

10.  溶度参数(J·cm-3)0.5：18.867

11.  vanderWaals面积（cm2·mol-1）：1.994×1010

12.  vanderWaals体积（cm3·mol-1）：144.840

13.  燃烧热（KJ/mol）：未确定

14.  临界温度（ºC）：438.85

15.  气相标准燃烧热(焓)(kJ·mol-1)：-8215.54

16.  气相标准声称热(焓)(kJ·mol-1)：-5615.88

17.  液相标准燃烧热(焓)(kJ·mol-1)：-8138.38

18.  液相标准声称热(焓)(kJ·mol-1)：-693.04

19.  闪点（ºC）：＞109

安全信息展开↓

WGK_Germany：
1
德国有关水污染物质的分类清单
安全说明：
S24/25
RTECS号：
OF0670000
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

  • 67-56-1

    甲醇

  • +

  • 143-07-7

    月桂酸

  • →

    ~98%

  • 111-82-0

    月桂酸甲酯

  • 67-56-1

    甲醇

  • +

  • 1398111-90-4

    1398111-90-4

  • →

    ~98%

  • 111-82-0

    月桂酸甲酯

  • 67-56-1

    甲醇

  • +

  • 29665-45-0

    29665-45-0

  • →

    ~97%

  • 111-82-0

    月桂酸甲酯

化学图谱

  1. 月桂酸甲酯Raman光谱

  2. 月桂酸甲酯质谱(MS)

  3. 月桂酸甲酯红外图谱(IR2)

  4. 月桂酸甲酯红外图谱(IR1)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
OF0670000
CHEMICAL NAME :
Lauric acid, methyl ester
CAS REGISTRY NUMBER :
111-82-0
BEILSTEIN REFERENCE NO. :
1767780
LAST UPDATED :
199710
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C13-H26-O2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
48 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
RESJAS Journal of the Reticuloendothelial Society. (1964) (Res: Journal of the Reticuloendothelial Society, New York) V.1(1)-14(6), 1964-73. Volume(issue)/page/year: 3,250,1966 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - M3860 No. of Facilities: 129 (estimated) No. of Industries: 4 No. of Occupations: 11 No. of Employees: 2692 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - M3860 No. of Facilities: 1543 (estimated) No. of Industries: 22 No. of Occupations: 23 No. of Employees: 34131 (estimated) No. of Female Employees: 75 (estimated)
生态数据：

该物质对水体没有危害。

MSDS 展开↓

Name: Methyl laurate 96% Material Safety Data Sheet
Synonym: Methyl dodecanoate; Lauric acid methyl este
CAS: 111-82-0
Section 1 - Chemical Product   MSDS Name:Methyl laurate 96% Material Safety Data Sheet
Synonym:Methyl dodecanoate; Lauric acid methyl este
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
111-82-0 METHYL LAURATE 96% 203-911-3
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
Not available.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid if irritation develops or persists. Flush skin with plenty of soap and water.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
Remove from exposure and move to fresh air immediately. Get medical aid if cough or other symptoms appear.
Notes to Physician:
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed.
Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 111-82-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: clear, colorless
Odor: Oil,winey,fatty odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 262 deg C @ 766.00mm Hg
Freezing/Melting Point: 4.8 deg C
Autoignition Temperature: Not available.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: insoluble
Specific Gravity/Density: .8700g/cm3
Molecular Formula: C13H26O2
Molecular Weight: 214.35
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents - strong bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 111-82-0: OF0670000 LD50/LC50:
Not available.
Carcinogenicity:
METHYL LAURATE - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 111-82-0: 1
Canada
CAS# 111-82-0 is listed on Canada's DSL List.
CAS# 111-82-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 111-82-0 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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：64.05

2、  摩尔体积（cm3/mol）：246.6

3、  等张比容（90.2K）：574.0

4、  表面张力（dyne/cm）：29.3

5、  极化率（10-24cm3）：25.39

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:2

4.可旋转化学键数量:11

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:15

8.表面电荷:0

9.复杂度:144

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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