乙酰基环已烯

乙酰基环已烯 基本信息
CAS号 932-66-1 分子式 C8H12O
分子量 124.18000 精确质量  124.08900
PSA  17.07000 LogP  2.07580

基本信息 展开↓

CAS号:
932-66-1
3D弹球模型:
立即前往扯扯看
分子式:
C8H12O
分子量:
124.18000
中文名称:
乙酰基环已烯
英文名称:
1-Acetyl-1-Cyclohexene
中文别名:
乙酰基环已烯;
1-乙酰基-1-环己烯;
1-乙酰环己烯
英文别名:
1-Acetyl-1-Cyclohexene;
1-ACETYL-1-CYCLOHEXENE
精确分子量/精确质量:
124.08900
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。
贝尔斯坦号/MDL:
MFCD00001547
EINECS:
213-256-5
PubChem:
24890545
BRN:
970128
InChI:
InChI=1/C8H12O/c1-7(9)8-5-3-2-4-6-8/h5H,2-4,6H2,1H3

生产制备方法及用途展开↓

制备方法


由1-乙炔基环己醇在五氧化二磷存在下发生重排而得。

合成制备方法


由1-乙炔基环己醇在五氧化二磷存在下发生重排而得。

用途简介


用于有机合成。

用途


用于有机合成。

物化性质展开↓

密度:
0.962g/cm3
熔点:
73ºC
沸点:
201-202ºC(lit.)
闪点:
73.2ºC
折射率:
n20/D 1.49(lit.)
存储条件/存储方法:

保持容器密封,储存在阴凉,干燥的地方

稳定性相关:

1. 常温常压下稳定,避免氧化物 强碱接触。

2. 存在于主流烟气中。

其它信息:

1.      性状:无色液体

2.      密度(g/mL,25/4℃):0.966

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):73

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,2.67kPa):201-202

7.      折射率 (n20D):1.49

8.      闪点(ºC):65

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:溶于乙醇、乙醚。

安全信息展开↓

海关代码:
2914299000
安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 78-27-3

    乙炔环己醇

  • ~99%

  • 932-66-1

    乙酰基环已烯

  • 23202-10-0

    23202-10-0

  • ~97%

  • 932-66-1

    乙酰基环已烯

  • 143771-14-6

    143771-14-6

  • ~95%

  • 932-66-1

    乙酰基环已烯

化学图谱

  1. 乙酰基环已烯红外图谱(IR1)

  2. 乙酰基环已烯质谱(MS)

  3. 乙酰基环已烯核磁图(13CNMR)

  4. 乙酰基环已烯核磁图(1HNMR)

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毒理性展开↓

生态数据:

对水是稍微有害的,不要让未稀释或大量的产品接触地下水,水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 1-Acetyl-1-cyclohexene 97% Material Safety Data Sheet
Synonym: None
CAS: 932-66-1
Section 1 - Chemical Product   MSDS Name:1-Acetyl-1-cyclohexene 97% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
932-66-1 1-Acetyl-1-cyclohexene 97 213-256-5
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 gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. No information available.
The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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.
Ingestion:
Do not induce vomiting. 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.
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. Combustible liquid and vapor.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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. Clean up spills immediately, observing precautions in the Protective Equipment section.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Wash hands before eating. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with skin and eyes. Avoid ingestion and inhalation. Keep away from heat and flame.
Storage:
Keep away from sources of ignition. Store in a cool, dry place.
Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate general or local explosion-proof ventilation to keep airborne levels to acceptable levels.
Exposure Limits CAS# 932-66-1: 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 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: Liquid
Color: clear very slight yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 201 - 202 deg C @ 760.00mm Hg
Freezing/Melting Point: 73 deg C
Autoignition Temperature: Not available.
Flash Point: 65 deg C ( 149.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .9660g/cm3
Molecular Formula: C6H9COCH3
Molecular Weight: 124.18

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 932-66-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Acetyl-1-cyclohexene - 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.
WGK (Water Danger/Protection)
CAS# 932-66-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 932-66-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 932-66-1 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2914299000

概述:
2914299000. 其他不含其他含氧基的环烷酮、环烯酮或环萜烯酮. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙酮报明包装
摘要/Summary:
2914299000. other cyclanic, cyclenic or cyclotherpenic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

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:36.47

2、   摩尔体积(cm3/mol):128.9

3、   等张比容(90.2K):309.8

4、   表面张力(dyne/cm):33.3

5、   极化率(10-24cm3):14.45

 

计算化学数据


1.疏水参数计算参考值(XlogP):1.9

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:1

5.互变异构体数量:5

6.拓扑分子极性表面积17.1

7.重原子数量:9

8.表面电荷:0

9.复杂度:145

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: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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