8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol,tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-

物化性质

外观与性状：

白色至灰白色粉末

密度：

1.22 g/cm3

熔点：

225-233ºC

沸点：

507.8ºC at 760 mmHg

闪点：

230.4ºC

折射率：

1.586

存储条件/存储方法：

本品应密封于4℃干燥保存。

稳定性相关：

其它信息：

1. 性状：白色结晶。

2. 密度（g/mL,25/4℃）：未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：227～232

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC,5.2kPa）：未确定

7. 折射率：未确定

8. 闪点（ºC）：未确定

9. 比旋光度（º, C＝1，甲醇中）：+12

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（kPa,25ºC）：未确定

12. 饱和蒸气压（kPa,60ºC）：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：未确定。

安全信息

外观与性状：

白色至灰白色粉末

密度：

1.22 g/cm3

熔点：

225-233ºC

沸点：

507.8ºC at 760 mmHg

闪点：

230.4ºC

折射率：

1.586

存储条件/存储方法：

本品应密封于4℃干燥保存。

稳定性相关：

其它信息：

1. 性状：白色结晶。

2. 密度（g/mL,25/4℃）：未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：227～232

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC,5.2kPa）：未确定

7. 折射率：未确定

8. 闪点（ºC）：未确定

9. 比旋光度（º, C＝1，甲醇中）：+12

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（kPa,25ºC）：未确定

12. 饱和蒸气压（kPa,60ºC）：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：未确定。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

PB9185000

CHEMICAL NAME :

8,11a-Methano-11aH-cyclohepta(a)naphthalene-4,9-dimet hanol, tetradecahydro-3,9-dihydroxy- 4,11b-dimethyl-, (3R-(3-alpha,4-alpha,4a-alpha,6a-beta,8-beta,9-beta,1 1a-beta,11b-beta))-

CAS REGISTRY NUMBER :

38966-21-1

LAST UPDATED :

199612

DATA ITEMS CITED :

26

MOLECULAR FORMULA :

C20-H34-O4

MOLECULAR WEIGHT :

338.54

WISWESSER LINE NOTATION :

L C6 B656 A 1B P BXTJ C1 FQ G1Q NQ N1Q

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

TYPE OF TEST :

Cytogenetic analysis

TEST SYSTEM :

Mammal - species unspecified Fibroblast

DOSE/DURATION :

15 umol/L

REFERENCE :

MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 160,103,1986

生态数据：

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统，若无政府许可，勿将材料排入周围环境。

MSDS

Name:	(+)-Aphidicolin Material Safety Data Sheet
Synonym:	8,11a-Methano-11aH-cyclohepta(a)naphthalene-4,9-dimethanol; tetradecahydro-3,9-dihydroxy 4,11b-dimethyl-,(3R-(3-alpha,4-alpha, 4a-alpha, 6a-beta, 8-beta, 9-beta, 11a-beta, 11beta))-
CAS:	38966-21-1

Section 1 - Chemical Product   MSDS Name:(+)-Aphidicolin Material Safety Data Sheet
Synonym:8,11a-Methano-11aH-cyclohepta(a)naphthalene-4,9-dimethanol; tetradecahydro-3,9-dihydroxy 4,11b-dimethyl-,(3R-(3-alpha,4-alpha, 4a-alpha, 6a-beta, 8-beta, 9-beta, 11a-beta, 11beta))-
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
38966-21-1	(+)-Aphidicolin	100.0	unlisted

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:
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.
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:
Wash area with soap and water. Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. 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. Keep refrigerated. (Store below 4C/39F.)
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# 38966-21-1: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: off-white
Odor: none reported
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: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C28H26N4O3
Molecular Weight: 466.5
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, electrical sparks.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 38966-21-1: PB9185000 LD50/LC50:
Not available.
Carcinogenicity:
(+)-Aphidicolin - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Products which are considered hazardous for supply are classified as Special Waste and the disposal of such chemicals is covered by regulations which may vary according to location. Contact a specialist disposal company or the local waste regulator for advice. Empty containers must be decontaminated before returning for recycling.
Section 14 - TRANSPORT INFORMATION
 
IATA
No information available.
IMO
No information available.
RID/ADR
No information available.
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# 38966-21-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 38966-21-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 38966-21-1 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：92.56

2、 摩尔体积（m³/mol）：275.9

3、 等张比容（90.2K）：758.2

4、 表面张力（dyne/cm）：56.9

5、 极化率（10^-24cm³）：36.69

计算化学数据

1、 疏水参数计算参考值（XlogP）：2.5

2、 氢键供体数量：4

3、 氢键受体数量：4

4、 可旋转化学键数量：2

5、 拓扑分子极性表面积（TPSA）：80.9

6、 重原子数量：24

7、 表面电荷：0

8、 复杂度：524

9、 同位素原子数量：0

10、 确定原子立构中心数量：8

11、 不确定原子立构中心数量：0

12、 确定化学键立构中心数量：0

13、 不确定化学键立构中心数量：0

14、 共价键单元数量：1