新癸酸

新癸酸 基本信息
CAS号 26896-20-8 分子式 C10H20O2
分子量 172.26500 精确质量  172.14600
PSA  37.30000 LogP  3.06760

基本信息 展开↓

CAS号:
26896-20-8
分子式:
C10H20O2
分子量:
172.26500
中文名称:
新癸酸
英文名称:
Neodecanoic acid
中文别名:
新癸酸;
2-乙基-2,5-二甲基己酸;
叔癸酸
英文别名:
Neodecanoic acid;
Topper 5E;
neo-decanoic;
VERSATIC 10 ACID;
NEO-DECANOIC ACID;
Neodecansure;
Neododecanoic acid;
New decanoate;
Wiltz-65
精确分子量/精确质量:
172.14600
极性分子表面积/PSA:
37.30000
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:
248-093-9
InChI:
InChI=1/C10H20O2/c1-5-10(4,9(11)12)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,11,12)

生产制备方法及用途展开↓

制备方法


医药中间体

用途简介


物化性质展开↓

外观与性状:
无色液体
密度:
1.312 g/mL at 25 °C(lit.)
熔点:
34-36 °C(lit.)
沸点:
80 °C0.3 mm Hg(lit.)
闪点:
>230 °F
折射率:
1.441
蒸汽压:
0.00329mmHg at 25°C
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:液体

2.       密度(g/mL,25/4):0.911

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):-40

5.       沸点(ºC,常压):220-280

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):129

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:
2915900090
危险类别码:
R36/37/38
安全说明:
S26-S36/37/39
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。
:

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↓


Section 1: Product Identification
   Chemical Name:       neo-Decanoic acid, prime grade    
   CAS Registry Number:       26896-20-8    
   Formula:       isomeric C10 acids    
   EINECS Number:       248-093-9    
   Chemical Family:       Aliphatic carboxylic acid    
   Synonym:       Neodecanoic acid    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title Compound       26896-20-8       100%       no data       no data    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin, eyes and respiratory tract.    
   Primary Routes of Exposure:       Ingestion, inhalation, skin, eyes    
   Eye Contact:       Causes moderate irritation to the eyes.    
   Skin Contact:       Causes moderate irritation to the skin.    
   Inhalation:       Causes mild irritation to the nose, mucous membranes, and respiratory tract.    
   Ingestion:       No specific information is available on the physiological effects of ingestion.    
   Acute Health Affects:       Irritating to skin, eyes, and respiratory tract.    
   Chronic Health Affects:       No information available on long-term chronic effects.    
   NTP:       No    
   IARC:       No    
   OSHA:       No    

SECTION 4: First Aid Measures
   Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need
   Eye Exposure:
   assistance in keeping their eye lids open. Get immediate medical attention.
   Wash the affected area with water. Remove contaminated clothes if necessary. Seek medical assistance if
   Skin Exposure:
   irritation persists.
   Remove the victim to fresh air. Closely monitor the victim for signs of respiratory problems, such as difficulty
   Inhalation:
   in breathing, coughing, wheezing, or pain. In such cases seek immediate medical assistance.
   Seek medical attention immediately. Keep the victim calm. Give the victim water (only if conscious). Induce
   Ingestion:
   vomiting only if directed by medical personnel.

SECTION 5: Fire Fighting Measures
   Flash Point:       not applicable    
   Autoignition Temperature:       no data    
   Explosion Limits:       no data    
   Extinguishing Medium:       dry chemical, carbon dioxide, water, or foam.    
   Fire fighters should be equipped with a NIOSH approved positive pressure self-contained breathing apparatus
   Special Fire Fighting Procedures:
   and full protective clothing.
   Hazardous Combustion and       If involved in a fire this material may emit toxic organic fumes, carbon monoxide, and carbon dioxide.    
   Decomposion Products:
   Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

SECTION 6: Accidental Release Measures
   Small spills can be mixed with vermiculite, sodium carbonate or other suitable non combustible adsorbent and
   Spill and Leak Procedures:
   swept up.

SECTION 7: Handling and Storage
   Handling and Storage:       No special precautions needed in handling and storage.    

SECTION 8: Exposure Controls and Personal Protection
   Eye Protection:       Always wear approved safety glasses when handling a chemical substance in the laboratory.    
   Skin Protection:       Wear protective clothing and gloves. Consult with glove manufacturer to determine the proper type of glove.    
   Ventilation:       If possible, handle the material in an efficient fume hood.    
   If ventilation is not available a respirator should be worn. The use of respirators requires a Respirator
   Respirator:
   Protection Program to be in compliance with 29 CFR 1910.134.
   Ventilation:       If possible, handle the material in an efficient fume hood.    
   Additional Protection:       No additional protection required.    

SECTION 9: Physical and Chemical Properties
   Color and Form:       colorless liq.    
   Molecular Weight:       not applicable    
   Melting Point:       no data    
   Boiling Point:       243-253°    
   Vapor Pressure:       no data    
   Specific Gravity:       no data    
   Odor:       none    
   Solubility in Water:       insoluble    

SECTION 10: Stability and Reactivity
   Stability:       air and moisture stable    
   Hazardous Polymerization:       no hazardous polymerization    
   Conditions to Avoid:       none    
   Incompatibility:       active metals    
   Decomposition Products:       carbon monoxide, carbon dioxide, and organic fumes.    

SECTION 11: Toxicological Information
   Oral(rat); LD50: 2000mg/kg. Administration onto skin(rabbit); LD50: >3160mg/kg. Inhalation(rat); LC50:
   RTECS Data:
   >3000mg/m3/6H. Inhalation(mouse); LC50: >3000mg/m3/6H.
   Carcinogenic Effects:       No data available    
   Mutagenic Effects:       No data available    
   Tetratogenic Effects:       No data available    

SECTION 12: Ecological Information
   Ecological Information:       No information available    

SECTION 13: Disposal Considerations
   Disposal:       Dispose of according to federal, state, and local regulations.    

SECTION 14: Transportation
   Shipping Name (CFR):       Non-hazardous    
   Hazard Class (CFR):       NA    
   Additional Hazard Class (CFR):       NA    
   Packaging Group (CFR):       NA    
   UN ID Number (CFR):       NA    
   Shipping Name (IATA):       Non-hazardous    
   Hazard Class (IATA):       NA    
   Additional Hazard Class (IATA):       NA    
   Packaging Group (IATA):       NA    
   UN ID Number (IATA):       NA    

SECTION 15: Regulatory Information
   TSCA:       Listed in the TSCA inventory.    
   SARA (Title 313):       Title compound not listed.    
   Second Ingredient:       none    


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2915900090

概述:
2915900090. 其他饱和无环一元羧酸及其酸酐(酰卤、过氧)化物、过氧酸及其卤化、硝化、磺化、亚硝化衍生物. 增值税率:17.0%. 退税率:9.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 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
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary:
2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) 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:49.90

2、   摩尔体积(m3/mol):188.2

3、   等张比容(90.2K):446.8

4、   表面张力(dyne/cm):31.7

5、   极化率10-24cm3):19.78

计算化学数据


1、   疏水参数计算参考值(XlogP):3.2

2、   氢键供体数量:1

3、   氢键受体数量:2

4、   可旋转化学键数量:5

5、   拓扑分子极性表面积(TPSA):37.3

6、   重原子数量:12

7、   表面电荷:0

8、   复杂度:152

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

11、   不确定原子立构中心数量:1

12、   确定化学键立构中心数量:0

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

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