2,2,3,3-四甲基丁二酸

2,2,3,3-四甲基丁二酸 基本信息
CAS号 630-51-3 分子式 C8H14O4
分子量 174.19400 精确质量  174.08900
PSA  74.60000 LogP  1.20800

基本信息 展开↓

CAS号:
630-51-3
3D弹球模型:
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分子式:
C8H14O4
分子量:
174.19400
中文名称:
2,2,3,3-四甲基丁二酸
英文名称:
2,2,3,3-tetramethylbutanedioic acid
中文别名:
2,2,3,3-四甲基丁二酸;
四甲琥珀酸
英文别名:
2,2,3,3-tetramethylbutanedioic acid;
2,2,3,3-Tetramethylsuccinic acid;
2,2,3,3-TETRAFLUOROPROPYL TRIFLUOROACETATE;
Succinic acid,tetramethyl;
Butanedioic acid,tetramethyl;
Tetramethyl-bernsteinsaeure;
Tetramethylbutanedioic acid;
tetramethyl succinic acid;
2,2,3,3-Tetramethylbutane-1,4-dioic acid
精确分子量/精确质量:
174.08900
极性分子表面积/PSA:
74.60000
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。
InChI:
The Key: CDPPYCZVWYZBJH-UHFFFAOYSA-N

物化性质展开↓

密度:
1.161g/cm3
熔点:
204-206ºC
沸点:
259.6ºC at 760 mmHg
闪点:
125.1ºC
折射率:
1.474

安全信息展开↓

海关代码:
2917190090
危险类别码:
R36/37/38
安全说明:
S26-S37/39
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 79-31-2

    异丁酸

  • ~95%

  • 630-51-3

    2,2,3,3-四甲基丁二酸

  • 4212-43-5

    propaneperoxoic acid

  • +

  • 79-31-2

    异丁酸

  • 630-51-3

    2,2,3,3-四甲基丁二酸

  • +

  • 105-37-3

    正丙酸乙酯

  • 1133-23-9

    1,1,2,2-tetramethyl-3,4-di(propan-2-ylidene)cyclobutane

  • 630-51-3

    2,2,3,3-四甲基丁二酸

  • +

  • 4868-12-6

    2,2,3,3-tetramethyl-4-propan-2-ylidenecyclobutan-1-one

MSDS 展开↓

Name: 2 2 3 3-Tetramethylsuccinic acid 97% Material Safety Data Sheet
Synonym: 2,2,3,3-Tetramethyl-1,4-dibutanoic aci
CAS: 630-51-3
Section 1 - Chemical Product   MSDS Name:2 2 3 3-Tetramethylsuccinic acid 97% Material Safety Data Sheet
Synonym:2,2,3,3-Tetramethyl-1,4-dibutanoic aci

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
630-51-3 2,2,3,3-Tetramethylsuccinic acid 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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.
Ingestion:
Get medical aid. 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.
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:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
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# 630-51-3: Personal Protective Equipment Eyes: Not available.
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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 205 - 206 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: C8H14O4
Molecular Weight: 174.2

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 630-51-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,2,3,3-Tetramethylsuccinic acid - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 630-51-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 630-51-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 630-51-3 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: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↓

计算化学数据


1.疏水参数计算参考值(XlogP):1.1

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积:74.6

7.重原子数量:12

8.表面电荷:0

9.复杂度:191

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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