11碳酸三甘油酯

11碳酸三甘油酯 基本信息
CAS号 13552-80-2 分子式 C36H68O6
分子量 596.92200 精确质量  596.50200
PSA  78.90000 LogP  10.57700

基本信息 展开↓

CAS号:
13552-80-2
3D弹球模型:
立即前往扯扯看
分子式:
C36H68O6
分子量:
596.92200
中文名称:
11碳酸三甘油酯
英文名称:
TRIUNDECANOIN
中文别名:
11碳酸三甘油酯;
十一酸甘油三酯
英文别名:
TRIUNDECANOIN;
1,2,3-Triundecanoylglycerol Glycerol triundecanoate Triundecanoin;
Glyceryl triundecanoate;
2,3-di(undecanoyloxy)propyl undecanoate
精确分子量/精确质量:
596.50200
极性分子表面积/PSA:
78.90000
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:
MFCD00042869
EINECS:
236-935-8
PubChem:
24900296
InChI:
The Key: MBXVIRZWSHICAV-UHFFFAOYSA-N

物化性质展开↓

密度:
0.942g/cm3
熔点:
24-32ºC
沸点:
611.6ºC at 760mmHg
闪点:
243.8ºC
折射率:
1.461
蒸汽压:
6.74E-15mmHg at 25°C
存储条件/存储方法:

密闭于-20 ºC阴凉干燥环境中

稳定性相关:

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):24-32

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

海关代码:
2915900090
危险类别码:
R36/37/38
安全说明:
26-36
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 112-37-8

    十一烷酸

  • +

  • 56-81-5

    甘油

  • 13552-80-2

    11碳酸三甘油酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YQ2581000
CHEMICAL NAME :
Undecanoic acid, 1,2,3-propanetriyl ester
CAS REGISTRY NUMBER :
13552-80-2
BEILSTEIN REFERENCE NO. :
1810343
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C36-H68-O6

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>10 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
APSCAX Acta Physiologica Scandinavica. (Karolinska Institutet, S-10401 Stockholm, Sweden) V.1- 1940- Volume(issue)/page/year: 40,338,1957
毒理学数据:

试验方法:静脉
摄入剂量: “ 10毫克/千克
测试对象:啮齿动物-
毒性类型:急性
毒性作用: 详细的毒副作用没有报告以外的其他致死剂量值

生态数据:

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: Glyceryl triundecanoate 99% Material Safety Data Sheet
Synonym: Triundecanin
CAS: 13552-80-2
Section 1 - Chemical Product   MSDS Name:Glyceryl triundecanoate 99% Material Safety Data Sheet
Synonym:Triundecanin

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13552-80-2 Glyceryl triundecanoate 99% 236-935-8
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13552-80-2: Personal Protective Equipment Eyes: Not available.
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: Mass
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 24 - 32 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C36H68O6
Molecular Weight: 596.93

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 13552-80-2: YQ2581000 LD50/LC50:
Not available.
Carcinogenicity:
Glyceryl triundecanoate - 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 13552-80-2: No information available.
Canada
CAS# 13552-80-2 is listed on Canada's NDSL List.
CAS# 13552-80-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13552-80-2 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2915900090

概述:
2915900090. 其他饱和无环一元羧酸及其酸酐(酰卤、过氧)化物、过氧酸及其卤化、硝化、磺化、亚硝化衍生物. 增值税率:17.0%. 退税率:9.0%. 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:
2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) 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:174.11

2   摩尔体积m3/mol):633.6

3   等张比容90.2K):1535.9

4   表面张力3.0 dyne/cm):34.5

5   极化率0.5 10-24cm3):69.02

计算化学数据


1.疏水参数计算参考值(XlogP):13.8

2.氢键供体数量:0

3.氢键受体数量:6

4.可旋转化学键数量:35

5.互变异构体数量:无

6.拓扑分子极性表面积78.9

7.重原子数量:42

8.表面电荷:0

9.复杂度:584

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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