1175-06-0 (正十六烷基硫酸钠,6-Ketocholestanol)

CAS号:
1175-06-0
中文名称:
正十六烷基硫酸钠
英文名称:
6-Ketocholestanol
分子式:
C27H46O2
分子量:
402.652948856354
简介:
6-Ketocholestanol 是线粒体、色素体和细胞色素氧化酶蛋白脂质体的回收剂。6-Ketocholestanol 可增加膜偶极子电位。

正十六烷基硫酸钠(1175-06-0)名称与标识符

名称

中文别名:
胆甾烷醇酮-6-酮;3Β-羟基-5Α-(1,5-二甲基己基)环戊烷三环己烷-6-酮;6-酮胆甾烷醇;正十六烷基硫酸钠;
英文别名:
Cholestan-6-one,3-hydroxy-, (3b,5a)-;6-Keto Cholestanol;GLPG0634;6-Ketocholestanol;5I+/--Cholestan-3I(2)-ol-6-on;Q27255631;EINECS 214-640-5;3beta-Hydroxy-5alpha-cholestan-6-one;5.alpha.-Cholestan-6-one, 3.beta.-hydroxy-;NCGC00485025-01;CHEMBL2418990;MS-26873;(3S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one;AKOS040736217;2V12D4A742;5alpha-Cholestan-3beta-ol-6-one;1175-06-0;UNII-2V12D4A742;3-Hydroxycholestan-6-one, (3.beta.,5.alpha.)-;3b-hydroxy-5a-cholestan-6-one;MFCD00003572;3.BETA.-HYDROXY-5.ALPHA.-CHOLESTAN-6-ONE;NSC-178278;HY-N9608;BDBM50045544;JQMQKOQOLPGBBE-ZNCJEFCDSA-N;Cholestan-6-one, 3-hydroxy-, (3.beta.,5.alpha.)-;PD167312;CS-0201561;(3S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one;SCHEMBL4276094;Cholestan-6-one, 3-hydroxy-, (3beta,5alpha)-;5alpha-Cholestan-6-one;5.ALPHA.-CHOLESTAN-3.BETA.-OL-6-ONE;NSC 178278;5alpha-Cholestan-6-one, 3beta-hydroxy-;6-Oxocholestanol;3-Hydroxycholestan-6-one, (3beta,5alpha)-;Cholestan-6-one, 3-hydroxy-, (3beta,5alpha)-(9CI);5alpha-Cholestan-6-one, 3beta-hydroxy-(8CI);Cholestan-6-one, 3-hydroxy-, (3beta)-;6-ketocholestan-3beta-ol;

标识符

InChIKey:
JQMQKOQOLPGBBE-ZNCJEFCDSA-N
Inchi:
1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1
SMILES:
O=C1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)[C@@]2(C)CC[C@@H](C[C@@H]21)O

正十六烷基硫酸钠(1175-06-0)物化性质

实验特性

  • LogP : 6.64760
  • PSA : 37.30000
  • 折射率 : 1.4480 (estimate)
  • 沸点 : 464.74°C (rough estimate)
  • 熔点 : 140-142 °C
  • 蒸气压 : 0.0±2.9 mmHg at 25°C
  • 闪点 : 212.4±18.0 °C
  • 颜色与性状 : 白色或浅黄色结晶性粉末
  • 溶解性 : 不溶于水
  • 密度 : 0.9932 (rough estimate)

计算特性

  • 精确分子量 : 402.35000
  • 氢键供体数量 : 1
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 5
  • 同位素质量 : 402.349780706g/mol
  • 重原子数量 : 29
  • 复杂度 : 612
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 7.7
  • 互变异构体数量 : 3
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 37.3

正十六烷基硫酸钠(1175-06-0)国际标准相关数据

EINECS:

正十六烷基硫酸钠(1175-06-0)参考资料

Reaxys RN:
PubChem CID:

正十六烷基硫酸钠(1175-06-0) MSDS

基础信息

Name:6-Ketocholestanol 99% Material Safety Data Sheet
Synonym:None listed
CAS:1175-06-0
Section 1 - Chemical Product ? MSDS Name:6-Ketocholestanol 99% Material Safety Data Sheet
Synonym:None listed

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
1175-06-06-Ketocholestanol99214-640-5
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.
Extinguishing Media:
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. 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:
Store in a tightly closed container. Store in a cool, dry 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# 1175-06-0: 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 and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
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: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 140.00 - 142.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C27H46O2
Molecular Weight: 402.65

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 1175-06-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-Ketocholestanol - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
? Other No information available.

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# 1175-06-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1175-06-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1175-06-0 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A