二苄叉丙酮

二苄叉丙酮 基本信息
CAS号 538-58-9 分子式 C17H14O
分子量 234.29200 精确质量  234.10400
PSA  17.07000 LogP  3.98230

等价的CAS号:

538-58-9,35225-79-7,58321-78-1,115587-57-0,131348-67-9,79616-73-2

基本信息 展开↓

CAS号:
538-58-9
3D弹球模型:
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分子式:
C17H14O
分子量:
234.29200
中文名称:
二苄叉丙酮
英文名称:
1,5-Diphenyl-3-pentadienone
中文别名:
二苄叉丙酮;
1,5-二苯基戊-1,4-二烯-3-酮(反-反式结构);
二亚苄基丙酮;
二亚苄叉丙酮DBA
英文别名:
1,5-Diphenyl-3-pentadienone;
1,3-Dibenzylideneacetone;
Bis(2-phenylvinyl) ketone;
DISTYRYL KETONE;
1,5-Diphenylpenta-1,4-dien-3-one;
Styrol ketone;
Di(2-phenylvinyl) ketone;
DIBENZAL ACETONE;
1,5-diphenyl pent-1,4-diene-3-one;
1,5-diphenyl-1,4-pentadiene-3-one;
1,5-diphenylpenten-1,4-dien-3-one
精确分子量/精确质量:
234.10400
极性分子表面积/PSA:
17.07000
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。
EINECS:
208-697-5
InChI:
The Key: WMKGGPCROCCUDY-AOGCGKDYSA-N

生产制备方法及用途展开↓

合成制备方法


由苯甲醛和丙酮反应得到。反应在乙醇水溶液中进行,反应温度20-25℃,产率78%。

用途


用于防日光制品。

物化性质展开↓

外观与性状:
黄色粉末
密度:
1.1g/cm3
熔点:
112-114ºC
沸点:
400.7ºC at 760 mmHg
闪点:
176.2ºC
折射率:
1.649
存储条件/存储方法:

0-6°C密封保存,放置在通风,干爽的地方。

稳定性相关:

按要求保存是不会发生分解或者反应的,远离氧化物。

其它信息:

1.       性状:未确定

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):107-113

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):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:不溶于水

安全信息展开↓

安全说明:
S22-S24/25
安全标志:
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 100-52-7

    苯甲醛

  • +

  • 67-64-1

    丙酮

  • ~94%

  • 538-58-9

    二苄叉丙酮

  • 59715-62-7

    1-((1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene)-2-phenylhydrazine

  • ~93%

  • 538-58-9

    二苄叉丙酮

  • 100-52-7

    苯甲醛

  • +

  • 122-57-6

    苯亚甲基丙酮

  • ~91%

  • 538-58-9

    二苄叉丙酮

化学图谱

  1. 二苄叉丙酮红外图谱(IR1)

  2. 二苄叉丙酮红外图谱(IR2)

  3. 二苄叉丙酮质谱(MS)

  4. 二苄叉丙酮核磁图(13CNMR)

  5. 二苄叉丙酮核磁图(1HNMR)

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毒理性展开↓

毒理学数据:

暂无

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: 1,5-Diphenyl-3-pentadienone Material Safety Data Sheet
Synonym: 1,4-Pentadien-3-one, 1,5-diphenyl-; 1,5-Diphenyl-1,4-penadien-3-one; Dibenzalacetone; Dibenzylidene acetone; Distyryl ketone
CAS: 538-58-9
Section 1 - Chemical Product MSDS Name: 1,5-Diphenyl-3-pentadienone Material Safety Data Sheet
Synonym: 1,4-Pentadien-3-one, 1,5-diphenyl-; 1,5-Diphenyl-1,4-penadien-3-one; Dibenzalacetone; Dibenzylidene acetone; Distyryl ketone
SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
538-58-9 1,5-Diphenyl-3-pentadienone 100 208-697-5
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 immediately.
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.
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. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.
SECTION 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. 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.
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# 538-58-9: Personal Protective Equipment
Eyes:
Wear chemical splash goggles. 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: Powder
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 111.00 - 113.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C17H14O
Molecular Weight: 234.30
SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, 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# 538-58-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,5-Diphenyl-3-pentadienone - 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# 538-58-9: No information available. Canada CAS# 538-58-9 is listed on Canada's DSL List. CAS# 538-58-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 538-58-9 is listed on the TSCA inventory.
SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 12/21/1998 Revision #2 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

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:77.63

2、   摩尔体积(m3/mol):212.8

3、   等张比容(90.2K):553.5

4、   表面张力(dyne/cm):45.7

5、   极化率10-24cm3):30.77

计算化学数据


1、   疏水参数计算参考值(XlogP):4.1

2、   氢键供体数量:0

3、   氢键受体数量:1

4、   可旋转化学键数量:4

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):17.1

7、   重原子数量:18

8、   表面电荷:0

9、   复杂度:272

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:0

13、   确定化学键立构中心数量:1

14、   不确定化学键立构中心数量:1

15、   共价键单元数量:1

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