a-D-Glucopyranoside,6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-b-D-fructofuranosyl, 6-acetate2,3,4-tris(2-methylpropanoate)

物化性质

外观与性状：

透明无色至略黄色粘性液体

密度：

1.22 g/cm3

熔点：

-83ºC

沸点：

758.6ºC at 760 mmHg

闪点：

296.6ºC

折射率：

1.572

存储条件/存储方法：

应密封干燥保存

其它信息：

1.性状：无色或浅黄色透明膏状物

2.密度（g/mL,20℃）：1.146

3.相对蒸汽密度（g/mL,空气=1）：未确定

4.熔点（ºC）：-83

5.沸点（ºC,常压）：78

6.沸点（ºC,8mmHg）：未确定

7.折射率(n20/D)：1.446（lit.）

8.闪点（ºF）：70

9.比旋光度（º）：未确定

10.自燃点或引燃温度（ºC）：未确定

11.蒸气压（mmHg,20ºC）：40

12.饱和蒸气压（kPa,83-85ºC）：未确定

13.燃烧热（KJ/mol）：未确定

14.临界温度（ºC）：未确定

15.临界压力（KPa）：未确定

16.油水（辛醇/水）分配系数的对数值：未确定

17.爆炸上限（%,V/V）：未确定

18.爆炸下限（%,V/V）：未确定

19.溶解性：易溶于乙醇、酮类和酯类溶剂，微溶于水

安全信息

外观与性状：

透明无色至略黄色粘性液体

密度：

1.22 g/cm3

熔点：

-83ºC

沸点：

758.6ºC at 760 mmHg

闪点：

296.6ºC

折射率：

1.572

存储条件/存储方法：

应密封干燥保存

其它信息：

1.性状：无色或浅黄色透明膏状物

2.密度（g/mL,20℃）：1.146

3.相对蒸汽密度（g/mL,空气=1）：未确定

4.熔点（ºC）：-83

5.沸点（ºC,常压）：78

6.沸点（ºC,8mmHg）：未确定

7.折射率(n20/D)：1.446（lit.）

8.闪点（ºF）：70

9.比旋光度（º）：未确定

10.自燃点或引燃温度（ºC）：未确定

11.蒸气压（mmHg,20ºC）：40

12.饱和蒸气压（kPa,83-85ºC）：未确定

13.燃烧热（KJ/mol）：未确定

14.临界温度（ºC）：未确定

15.临界压力（KPa）：未确定

16.油水（辛醇/水）分配系数的对数值：未确定

17.爆炸上限（%,V/V）：未确定

18.爆炸下限（%,V/V）：未确定

19.溶解性：易溶于乙醇、酮类和酯类溶剂，微溶于水

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

WN6550000

CHEMICAL NAME :

Sucrose, diacetate hexaisobutyrate

CAS REGISTRY NUMBER :

126-13-6

LAST UPDATED :

199504

DATA ITEMS CITED :

7

MOLECULAR FORMULA :

C40-H62-O19

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

25600 mg/kg

TOXIC EFFECTS :

Behavioral - muscle weakness Gastrointestinal - hypermotility, diarrhea Skin and Appendages - hair

REFERENCE :

JAFCAU Journal of Agricultural and Food Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB 57136, West End Stn., Washington, DC 20037) V.1- 1953- Volume(issue)/page/year: 21,473,1973

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

25600 mg/kg

TOXIC EFFECTS :

Behavioral - muscle weakness Gastrointestinal - hypermotility, diarrhea Skin and Appendages - hair

REFERENCE :

JAFCAU Journal of Agricultural and Food Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB 57136, West End Stn., Washington, DC 20037) V.1- 1953- Volume(issue)/page/year: 21,473,1973

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>25600 mg/kg

TOXIC EFFECTS :

Behavioral - food intake (animal) Behavioral - muscle weakness Gastrointestinal - hypermotility, diarrhea

REFERENCE :

JAFCAU Journal of Agricultural and Food Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB 57136, West End Stn., Washington, DC 20037) V.1- 1953- Volume(issue)/page/year: 21,473,1973

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

25600 mg/kg

TOXIC EFFECTS :

Behavioral - muscle weakness Gastrointestinal - hypermotility, diarrhea Skin and Appendages - hair

REFERENCE :

JAFCAU Journal of Agricultural and Food Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB 57136, West End Stn., Washington, DC 20037) V.1- 1953- Volume(issue)/page/year: 21,473,1973 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

42 gm/kg/12W-C

TOXIC EFFECTS :

Liver - changes in liver weight Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - phosphatases

REFERENCE :

JAFCAU Journal of Agricultural and Food Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB 57136, West End Stn., Washington, DC 20037) V.1- 1953- Volume(issue)/page/year: 21,473,1973 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - M3192 No. of Facilities: 307 (estimated) No. of Industries: 7 No. of Occupations: 7 No. of Employees: 6442 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - M3192 No. of Facilities: 2242 (estimated) No. of Industries: 22 No. of Occupations: 21 No. of Employees: 14426 (estimated) No. of Female Employees: 3314 (estimated)

毒理学数据：

1、急性毒性：大鼠经口LDLo：25600mg/kg；大鼠经腹腔LDLo：26500mg/kg；小鼠经口LDLo：>25600mg/kg；小鼠经腹腔LDLo：26500mg/kg；

2、其他多剂量毒性：狗经口TDLo：42mg/kg/12W-C。

MSDS

Name:	Sucrose Diacetate Hexaisobutyrate (Pract) Material Safety Data Sheet
Synonym:	Sucrose Acetate Isobutyrate; Isobutyric Acid, Hexaester with Sucrose Diacetate (8CI)
CAS:	126-13-6

Section 1 - Chemical Product   MSDS Name:Sucrose Diacetate Hexaisobutyrate (Pract) Material Safety Data Sheet
Synonym:Sucrose Acetate Isobutyrate; Isobutyric Acid, Hexaester with Sucrose Diacetate (8CI)
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
126-13-6	Sucrose Diacetate Hexaisobutyrate (Pra	ca. 100%	204-771-6

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:
No information found.
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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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:
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. 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:
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# 126-13-6: 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 minimize contact with skin.
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: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not applicable.
Flash Point: 260 deg C ( 500.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.1500g/cm3
Molecular Formula: C40H62O19
Molecular Weight: 846.91
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 126-13-6: WN6550000 LD50/LC50:
Not available.
Carcinogenicity:
Sucrose Diacetate Hexaisobutyrate (Pract) - 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# 126-13-6: No information available.
Canada
CAS# 126-13-6 is listed on Canada's DSL List.
CAS# 126-13-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 126-13-6 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

分子结构数据

1、摩尔折射率：202.95

2、摩尔体积（cm³/mol）：690

3、等张比容（90.2K）：1806.4

4、表面张力（dyne/cm）：46.9

5、介电常数：无可用的

6、极化率（10^-24cm³）：80.45

7、单一同位素质量：846.38853Da

8、标称质量：846Da

9、平均质量：846.9089Da

计算化学数据

1、疏水参数计算参考值（XlogP）：5.3

2、氢键供体数量：0

3、氢键受体数量：19

4、可旋转化学键数量：27

5、互变异构体数量：

6、拓扑分子极性表面积（TPSA）：238

7、重原子数量：59

8、表面电荷：0

9、复杂度：1500

10、同位素原子数量：0

11、确定原子立构中心数量：9

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