(1R,2R,3S,5R)-(-)-2,3-蒎烷二醇

(1R,2R,3S,5R)-(-)-2,3-蒎烷二醇 基本信息
CAS号 22422-34-0 分子式 C10H18O2
分子量 170.24900 精确质量 　170.13100
PSA 　40.46000 LogP 　1.16430
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等价的CAS号：

18680-27-8,20536-51-0,20536-52-1,21803-49-6,22422-34-0,22466-72-4,22466-73-5,25926-79-8,29333-10-6,38791-29-6,53404-49-2,57089-71-1,74498-29-6,147128-27-6
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
22422-34-0
3D弹球模型：
立即前往扯扯看
分子式：
C10H18O2
分子量：
170.24900
中文名称：
(1R,2R,3S,5R)-(-)-2,3-蒎烷二醇
英文名称：
(1R,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-3,4-diol
中文别名：
(1R,2R,3S,5R)-(-)-2,3-蒎烷二醇;
(1R,2R,3S,5R)-2,6,6-三甲基二环[3.1.1]庚-2,3-二醇;
(1R,2R,3S,5R)-(-)-蒎二醇;
(1R,2R,3S,5R)-(-)-蒎烷二醇;
(1R-(1alpha,2beta,3beta,5alpha))-2,6,6-三甲基双环[3.3.1]庚烷-2,3-二醇;
三甲基庚烷二醇
英文别名：
(1R,3S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptane-3,4-diol;
(1R,2R,3S,5R)-(-)-Pinanediol;
(1R,2R,3S,5R)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol;
Pinanediol [INCI];
(-)-2,3-Pinanediol;
(-)-pinane-2,3-diol;
(-)-(1R,2R,3S,5R)-pinane-2,3-diol;
(1R,2R,3S,5R)-(-)-2,3-Pinanediol;
(-)-cis-Pinane-cis-2,3-diol;
(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.3.1]heptane-2,3-diol;
(-)-pinanediol;
(1R,2R,3S,4R)-2,6,6-trimethylcyclo[3.1.1]heptane-2,3-diol;
[1R-(1|A,2|A,3|A,5|A)]-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol;
(1R,2R,3S,5R)-2,3-Pinanediol;
(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol;
(-)-2-Hydroxyisopinocampheol
精确分子量/精确质量：
170.13100
极性分子表面积/PSA：
40.46000
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：
MFCD00010365
PubChem：
24857292
BRN：
2039144
InChI：
InChI=1/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8-,10+/m0/s1

物化性质展开↓

外观与性状：
白色结晶固体
密度：
1.091g/cm3
熔点：
55-59ºC
沸点：
101-102ºC (1 mmHg)
闪点：
120.9ºC
折射率：
1.52
蒸汽压：
0.001mmHg at 25°C
存储条件/存储方法：

 

 密闭于阴凉干燥环境中

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）：55-59

5.       沸点（ºC,常压）：101-102/1mmHg

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）：-8.5（C=6.5,甲苯）

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：
2942000000
危险类别码：
R36/37/38
安全说明：
S24/25
安全标志：
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。
危险标志：
Xi

合成路线查看所有的合成路线

  • 80-56-8

    2-蒎烯

  • →

    ~91%

  • 22422-34-0

    (1R,2R,3S,5R)-(-)-2,3-蒎烷二醇

  • 7785-26-4

    α-蒎烯

  • →

    ~66%

  • 22422-34-0

    (1R,2R,3S,5R)-(-)-2,3-蒎烷二醇

  • 60-29-7

    乙醚

  • +

  • 1845-25-6

    (1S,2S,5S)-(-)-2-羟基-3-蒎酮

  • →

  • 22422-34-0

    (1R,2R,3S,5R)-(-)-2,3-蒎烷二醇

毒理性展开↓

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: (1R 2R 3S 5R)-(-)-2 3-Pinanediol 98% Material Safety Data Sheet
Synonym:
CAS: 22422-34-0
Section 1 - Chemical Product   MSDS Name:(1R 2R 3S 5R)-(-)-2 3-Pinanediol 98% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
22422-34-0 (1R,2R,3S,5R)-(-)-2,3-Pinanediol 98% 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:
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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam. Use agent most appropriate to extinguish fire.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. 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 breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
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# 22422-34-0: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 101 - 102 deg C @ 1mmHg
Freezing/Melting Point: 57 - 59 deg C
Autoignition Temperature: Not applicable.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H18O2
Molecular Weight: 170.25
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, 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# 22422-34-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(1R,2R,3S,5R)-(-)-2,3-Pinanediol - Not listed by ACGIH, IARC, or NTP.
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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 22422-34-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 22422-34-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 22422-34-0 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展开↓

分子结构数据

1、   摩尔折射率：47.45

2、   摩尔体积（m3/mol）：156.0

3、   等张比容（90.2K）：389.2

4、   表面张力（dyne/cm）：38.7

5、   极化率（10-24cm3）：18.81

计算化学数据

 

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