3,3-二甲基-2-丁醇

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学
  • 上游产品
  • 下游产品
  • 表征图谱

3,3-二甲基-2-丁醇 基本信息

中文名称:
3,3-二甲基-2-丁醇 
中文别名:
3,3-二甲基-2-丁醇;
频哪醇酮醇;
2,2-二甲基-3-丁醇;
3,3-二甲-2-丁醇;
3-羟基-2,2-二甲基丁烷;
甲基三級丁基甲醇 
英文名称:
2-Butanol,3,3-dimethyl-
英文别名:
3,3-DIMETHYL-2-BUTANOL;
methyl-t-butyl carbinol;
PINACOLYILALCOHOL;
2,2-dimethyl-3-butanol;
3,3-Dymethyl-2butanol;
3,3-dimethyl-2-butan-1-ol;
1-tert-Butylethanol;
3,3-dimethyl-2-butano;
PINACOLYL ALCOHOL;
Pinakolylalkohol;
Pinacoline alcohol;
3,3-Dimethyl-2-butanol;
Dymethylbutanol 
CAS No.:
464-07-3
分 子 式:
C6H14O
分 子 量:
102.18
精确分子量:
102.10400
PSA:
20.23000
MDL:
MFCD00004522
EINECS:
207-347-9
BRN:
1718948
InChI:
The Key: DFOXKPDFWGNLJU-UHFFFAOYSA-N
风险术语:
R10;
安全术语:
S16;
分子结构式:
SDS:
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3,3-二甲基-2-丁醇 制备方法及用途

制备方法

溶剂、萃取剂、有机合成中间体。

合成制备方法

暂无

用途简介

用途

溶剂、萃取剂、有机合成中间体。

3,3-二甲基-2-丁醇 物化性质

密度:
0.812 g/mL at 25 °C(lit.)
熔点:
4.8 °C(lit.)
沸点:
119-121 °C(lit.)
闪点:
84 °F
折射率:
n20/D 1.415(lit.)
蒸汽压:
8.47mmHg at 25°C
存储条件/存储方法:
库房通风低温干燥
稳定性相关:

按规格使用和贮存,不会发生分解,避免与氧化物接触。易燃液体。使用时应避免吸入蒸气,避免与眼睛、皮肤接触。

其它信息:

1.       性状:无色液体。

2.       相对密度(g/mL,20/4ºC):0.8139

3.       相对密度(25℃,4℃):0.81879

4.       熔点(ºC):5.3

5.       沸点(ºC,101.3kPa):120

6.       常温折射率(n25):1.4132

7.       折射率(n20ºC):1.4151

8.       闪点(ºC):28

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(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:能与乙醇、乙醚和苯等相混溶,微溶于水。

3,3-二甲基-2-丁醇 安全信息

包装等级:
III
风险类别:
3
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R10
安全说明:
S16
RTECS号:
EL2276000

3,3-二甲基-2-丁醇 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
EL2276000
CHEMICAL NAME :
2-Butanol, 3,3-dimethyl-
CAS REGISTRY NUMBER :
464-07-3
BEILSTEIN REFERENCE NO. :
1718948
LAST UPDATED :
199701
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C6-H14-O

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3600 ppm/2.3H
TOXIC EFFECTS :
Behavioral - ataxia
REFERENCE :
JJATDK JAT, Journal of Applied Toxicology. (John Wiley & Sons Ltd., Baffins Lane, Chichester, W. Sussex PO19 1UD, UK) V.1- 1981- Volume(issue)/page/year: 7,307,1987 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
4930 mg/m3/6H/13W-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Related to Chronic Data - changes in ovarian weight
REFERENCE :
JJATDK JAT, Journal of Applied Toxicology. (John Wiley & Sons Ltd., Baffins Lane, Chichester, W. Sussex PO19 1UD, UK) V.1- 1981- Volume(issue)/page/year: 7,135,1987
毒理学数据:

急性毒性:大鼠吸入LCLo:3600 ppm/2.3H,共济失调;

大鼠吸入TCLo:4930 mg/m3/6H/13W-I,肾,输尿管,膀胱-改变(包括急性肾功能衰竭,急性肾小管坏死),血-血清成分的变化(如茶多酚,胆红素,胆固醇),关于慢性数据-卵巢重量变化;

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。

3,3-二甲基-2-丁醇 MSDS

Name: 3,3-Dimethyl-2-Butanol, 99% Material Safety Data Sheet
Synonym: Tert-Butyl Methyl Carbinol; Pinacolyl Alcohol.
CAS: 464-07-3
Section 1 - Chemical Product MSDS Name: 3,3-Dimethyl-2-Butanol, 99% Material Safety Data Sheet
Synonym: Tert-Butyl Methyl Carbinol; Pinacolyl Alcohol.
SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
464-07-3 3,3-Dimethyl-2-Butanol 99 207-347-9
Hazard Symbols: None Listed.
Risk Phrases: 10
SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Flammable. Potential Health Effects
Eye:
May cause eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
May cause irritation and dermatitis. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Ingestion of large amounts may cause CNS depression.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Aspiration may lead to pulmonary edema. Vapors may cause dizziness or suffocation. May cause burning sensation in the chest.
Chronic:
Effects may be delayed.
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. Do NOT use mouth-to-mouth resuscitation.
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. Vapors may form an explosive mixture with air. Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Water may be ineffective. Material is lighter than water and a fire may be spread by the use of water. Containers may explode in the heat of a fire. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective. Do NOT use straight streams of water.
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. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. A vapor suppressing foam may be used to reduce vapors.
SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Flammables-area.
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 general or local explosion-proof ventilation to keep airborne levels to acceptable levels. Exposure Limits CAS# 464-07-3: 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: Liquid
Color: clear, colorless
Odor: alcohol-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 119.0 - 121.0 deg C
Freezing/Melting Point: 4.8 deg C
Autoignition Temperature: Not available.
Flash Point: 28 deg C ( 82.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .8120g/cm3
Molecular Formula: C6H14O
Molecular Weight: 102.18
SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, 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# 464-07-3: EL2276000
LD50/LC50:
CAS# 464-07-3: Inhalation, rat: LC50 = 15000 mg/m3; Skin, rat: LD50 = 3100 mg/kg.
Carcinogenicity:
3,3-Dimethyl-2-Butanol - 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
Shipping Name: ALCOHOLS, N.O.S.
Hazard Class: 3
UN Number: 1987
Packing Group: III IMO
Shipping Name: ALCOHOLS, N.O.S.
Hazard Class: 3.3
UN Number: 1987
Packing Group: III RID/ADR
Shipping Name: ALCOHOLS, FLAMMABLE, N.O.S.
Hazard Class: 3
UN Number: 1987
Packing group: III
SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
R 10 Flammable.
Safety Phrases:
S 9 Keep container in a well-ventilated place. S 16 Keep away from sources of ignition - No smoking. S 28A After contact with skin, wash immediately with plenty of water. S 33 Take precautionary measures against static discharges. 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# 464-07-3: No information available. Canada CAS# 464-07-3 is listed on Canada's NDSL List. CAS# 464-07-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 464-07-3 is listed on the TSCA inventory.
SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 9/02/1997 Revision #5 Date: 3/18/2003 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

SECTION 16 - ADDITIONAL INFORMATION
N/A

3,3-二甲基-2-丁醇 分子结构与计算化学数据

分子结构数据

1、   摩尔折射率:31.30

2、   摩尔体积(cm3/mol):125.5

3、   等张比容(90.2K):280.0

4、   表面张力(dyne/cm):24.7

5、   极化率(10-24cm3):12.41

计算化学数据

1.疏水参数计算参考值(XlogP):无

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:1

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:7

8.表面电荷:0

9.复杂度:51.7

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:1

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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