6,6-二甲基二环[3.1.1]庚-2-烯-2-乙醇

6,6-二甲基二环[3.1.1]庚-2-烯-2-乙醇 基本信息
CAS号 128-50-7 分子式 C11H18O
分子量 166.26000 精确质量  166.13600
PSA  20.23000 LogP  2.36120

等价的CAS号:

128-50-7,35836-73-8,149253-41-8

基本信息 展开↓

CAS号:
128-50-7
3D弹球模型:
立即前往扯扯看
分子式:
C11H18O
分子量:
166.26000
中文名称:
6,6-二甲基二环[3.1.1]庚-2-烯-2-乙醇
英文名称:
NOPOL
中文别名:
6,6-二甲基二环[3.1.1]庚-2-烯-2-乙醇;
6,6-二甲基-二环[3.1.1]庚-2-烯-2-乙醇
英文别名:
NOPOL;
Homomyrtenol;
METHYLOL PINENE;
Homomyretenol;
nopyl alcohol;
10-HYDROXYMETHYLENE-2-PINENE;
6,6-dimethyl-2-norpinene-2-ethano;
6,6-DIMETHYL-2-NORPINENE-2-ETHANOL
精确分子量/精确质量:
166.13600
极性分子表面积/PSA:
20.23000
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:
MFCD00066419
EINECS:
204-890-3
BRN:
1937743
InChI:
The Key: ROKSAUSPJGWCSM-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法


手性化合物制备材料。

用途简介


用途


    手性化合物制备材料。

物化性质展开↓

密度:
0.978g/cm3
沸点:
235ºC at 760mmHg
闪点:
98.9ºC
折射率:
1.492-1.494
蒸汽压:
0.00937mmHg at 25°C
存储条件/存储方法:

密封贮藏,储存在阴凉、干燥地方,远离火源。

稳定性相关:

其它信息:

1.       性状:无色或浅黄色透明液体

2.       密度(g/mL,20℃):0.9658

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):未确定

5.       沸点(ºC,常压):235, 110ºC(1333pa)

6.       沸点(ºC,8mmHg):未确定

7.       折射率(n20/D):1.492-1.494(lit.)

8.       闪点(ºC):98

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):未确定

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:未确定

安全信息展开↓

危险类别码:
R22
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 50-00-0

    甲醛

  • +

  • 177698-19-0

    (-)-(1S,5S)-beta-pinene

  • ~99%

  • 128-50-7

    6,6-二甲基二环[3.1.1]庚-2-烯-2-乙醇

  • 128-51-8

    6,6-二甲基-二环[3.1.1]-庚-2-烯-2-乙醇乙酸酯

  • ~86%

  • 128-50-7

    6,6-二甲基二环[3.1.1]庚-2-烯-2-乙醇

  • 177698-19-0

    (-)-(1S,5S)-beta-pinene

  • 128-50-7

    6,6-二甲基二环[3.1.1]庚-2-烯-2-乙醇

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
RC8870000
CHEMICAL NAME :
2-Norpinene-2-ethanol, 6,6-dimethyl-
CAS REGISTRY NUMBER :
128-50-7
LAST UPDATED :
199701
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C11-H18-O
MOLECULAR WEIGHT :
166.29

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,879,1979 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
890 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,879,1979
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JSICAZ Journal of Scientific and Industrial Research, Section C: Biological Sciences. (New Delhi, India) V.14-21, 1955-62. For publisher information, see IJEBA6. Volume(issue)/page/year: 21,342,1962
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 17,879,1979
毒理学数据:

1、皮肤/眼睛刺激性

标准的Draize试验:兔子,皮肤接触:500mg/24H;反应的严重程度:中度。

2、   急性毒性:大鼠经口LD50:890mg/kg;小鼠经肌肉注射LD50:500mg/kg;兔子经皮肤接触LD50:>5mg/kg;

MSDS 展开↓

Name: Nopol 98% Material Safety Data Sheet
Synonym: 6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-ethanol; Bicyclo 3.1.1hept-2-ene-2-ethanol, 6,6-dimethyl-; 6,6-Dimethyl-2-norphinene-2-ethanol; 2-Norpinene-2-ethanol, 6,6-dimethyl
CAS: 128-50-7
Section 1 - Chemical Product   MSDS Name:Nopol 98% Material Safety Data Sheet
Synonym:6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-ethanol; Bicyclo 3.1.1hept-2-ene-2-ethanol, 6,6-dimethyl-; 6,6-Dimethyl-2-norphinene-2-ethanol; 2-Norpinene-2-ethanol, 6,6-dimethyl

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
128-50-7 Nopol 98 204-890-3
Hazard Symbols: XN
Risk Phrases: 22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes moderate skin irritation.
Ingestion:
May be harmful if swallowed. Causes digestive tract irritation.
Inhalation:
Causes respiratory tract irritation.
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:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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. Water may be ineffective. Material is lighter than water and a fire may be spread by the use of water. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. 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. Do not ingest or inhale.
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# 128-50-7: 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: Viscous liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 230.0 - 240.0 deg C @ 760.00m
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 98 deg C ( 208.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .9730g/cm3
Molecular Formula: C11H18O
Molecular Weight: 166.26

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 128-50-7: RC8870000 LD50/LC50:
CAS# 128-50-7: Draize test, rabbit, skin: 500 mg/24H Moderate; Oral, rat: LD50 = 890 mg/kg; Skin, rabbit: LD50 = >5 gm/kg.
Carcinogenicity:
Nopol - 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: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 128-50-7: No information available.
Canada
CAS# 128-50-7 is listed on Canada's DSL List.
CAS# 128-50-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 128-50-7 is listed on the TSCA inventory.


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:50.11

2、摩尔体积(cm3/mol):169.9

3、等张比容(90.2K):404.6

4、表面张力(dyne/cm):32.1

5、介电常数:无可用的

6、极化率(10-24cm3):19.86

7、单一同位素质量:166.135765 Da

8、标称质量:166 Da

9、平均质量:166.26 Da

计算化学数据


1.疏水参数计算参考值(XlogP):2.1

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积20.2

7.重原子数量:12

8.表面电荷:0

9.复杂度:215

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:2

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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