异丁基丙二酸二甲酯

异丁基丙二酸二甲酯 基本信息
CAS号 39520-24-6 分子式 C9H16O4
分子量 188.22100 精确质量  188.10500
PSA  52.60000 LogP  0.99470

基本信息 展开↓

CAS号:
39520-24-6
3D弹球模型:
立即前往扯扯看
分子式:
C9H16O4
分子量:
188.22100
中文名称:
异丁基丙二酸二甲酯
英文名称:
Dimethyl 2-isobutylmalonate
中文别名:
异丁基丙二酸二甲酯;
m-phenoxybenzaldehyde;
M-PHENOXY BENZALDEHYDE;
3-phenoxy-benzaldehyd;
Benzaldehyde,3-phenoxy-;
m-(phenyloxy)benzaldehyde;
AKOS BBS-00003181;
m-Phenoxybenzaldehyde 3-Phenoxybenzaldehyde;
3-phenoxy-benzaldehyde;
3-Phenoxybenzaldehyde;
4-(4-chlorophenyl)piperidin-4-ol hydrochloride;
4-(4-chlorophenyl)-4-hydroxypiperidinium;
4-(p-Chlorophenyl)-4-hydroxypiperidine;
4-(4-chlorophenyl)-4-hydroxypiperidine;
N,N'-Methylenebis[N'-3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl] urea;
Sudac;
Sulindac sulfoxide;
Sulindaco;
Sulindacum;
Sulinol;
Sulreuma;
UNII-184SNS8VUH;
cis-5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid;
cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidene)indene-3-acetic acid;
cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidenyl)indene-3-acetic acid;
cis-Sulindac;
{5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetic acid;
{(1E)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetic acid;
Sulindac
英文别名:
Dimethyl 2-isobutylmalonate;
Dimethyl isobutylmalonate;
dimethyl 2-(2-methylpropyl)propanedioate;
Dimethyl (2-methylpropyl)malonate
精确分子量/精确质量:
188.10500
极性分子表面积/PSA:
52.60000
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:
MFCD00015640
EINECS:
254-490-8
PubChem:
24874723
InChI:
InChI=1/C9H16O4/c1-6(2)5-7(8(10)12-3)9(11)13-4/h6-7H,5H2,1-4H3

物化性质展开↓

外观与性状:
无色至淡黄色透明液体
密度:
1.012 g/mL at 25 °C(lit.)
沸点:
213 °C(lit.)
闪点:
208 °F
折射率:
n20/D 1.424(lit.)
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):1.012

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):无可用

5.       沸点(ºC,常压): 213

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:1.424

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

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:
2917190090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S26-S36
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 67-56-1

    甲醇

  • +

  • 77-78-1

    硫酸二甲酯

  • 39520-24-6

    异丁基丙二酸二甲酯

  • 67-56-1

    甲醇

  • +

  • 4361-06-2

    2-(2-methylpropyl)propanedioic acid

  • 39520-24-6

    异丁基丙二酸二甲酯

  • 78-77-3

    溴代异丁烷

  • +

  • 108-59-8

    丙二酸二甲酯

  • 39520-24-6

    异丁基丙二酸二甲酯

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: Dimethyl Isobutylmalonate 98% Material Safety Data Sheet
Synonym: None Known
CAS: 39520-24-6
Section 1 - Chemical Product   MSDS Name:Dimethyl Isobutylmalonate 98% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
39520-24-6 Dimethyl Isobutylmalonate 98% 254-490-8
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. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
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. Wash mouth out with 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:
Treat symptomatically and supportively.

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. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. 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 place. Store in a tightly closed container.

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# 39520-24-6: 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: Clear liquid
Color: colorless to light yellow
Odor: fruity odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 211 deg C @ 763 mmHg
Freezing/Melting Point: Not available.
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: C9H16O4
Molecular Weight: 188.23

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, excess heat.
Incompatibilities with Other Materials:
Acids, bases, oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 39520-24-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Dimethyl Isobutylmalonate - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
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# 39520-24-6: No information available.
Canada
CAS# 39520-24-6 is listed on Canada's NDSL List.
CAS# 39520-24-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 39520-24-6 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2917190090

概述:
2917190090 其他无环多元羧酸. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 对苯二甲酸请注明4-CBA值, 对苯二甲酸请注明P-TL酸值, 对苯二甲酸请注明色度, 对苯二甲酸请注明水分
摘要/Summary:
2917190090 acyclic polycarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% 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:47.21

2   摩尔体积m3/mol184.8

3   等张比容(90.2K):434.4

4   表面张力dyne/cm30.5

5   极化率10-24cm318.71

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:4

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积52.6

7.重原子数量:13

8.表面电荷:0

9.复杂度:170

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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