4-甲基-2-戊醇乙酸酯

外观与性状：

无色液体,带有特有的气味

密度：

0,86 g/cm3

熔点：

-63.8ºC

沸点：

144°C

闪点：

45°C

折射率：

1.411

蒸汽压：

2.91mmHg at 25°C

存储条件/存储方法：

库房通风低温干燥,与氧化剂分开存放

稳定性相关：

避免与强氧化剂、强还原剂、强酸、强碱接触。化学性质比较稳定，但在苛性碱存在下容易水解。

其它信息：

1.      性状：无色油状液体，有香蕉香味。

2.      相对密度（g/mL,20/4℃）：0.8600

3.      相对密度（g/mL,20/20℃）：0.8595

4.      相对蒸汽密度（g/mL,空气=1）：4.97

5.      熔点（ºC）：-63.8

6.      沸点（ºC,常压）：146.3

7.      折射率（18ºC）：1.4118

8.      闪点（ºC,闭口）：43

9.      比热容（KJ/(kg·K)）：1.92

10.   体膨胀系数（K^-1）：0.0011

11.   蒸气压（mmHg, ºC）：未确定

12.   饱和蒸气压（kPa,20ºC）：0.51

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，溶于乙醇等多数有机溶剂。

包装等级：

III

风险类别：

3.2

海关代码：

2915390090

危险类别码：

R10

安全说明：

S16

RTECS号：

SA7525000

安全标志：

S16:远离火源。

CHEMICAL IDENTIFICATION

RTECS NUMBER :

SA7525000

CHEMICAL NAME :

2-Pentanol, 4-methyl-, acetate

CAS REGISTRY NUMBER :

108-84-9

BEILSTEIN REFERENCE NO. :

1749848

LAST UPDATED :

199806

DATA ITEMS CITED :

32

MOLECULAR FORMULA :

C8-H16-O2

MOLECULAR WEIGHT :

144.24

WISWESSER LINE NOTATION :

1Y1&1Y1&OV1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Human

REFERENCE :

JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 28,262,1946

TYPE OF TEST :

Open irritation test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 7/28/1966 ** ACUTE TOXICITY DATA **

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Human

DOSE/DURATION :

100 ppm

TOXIC EFFECTS :

Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Sense Organs and Special Senses (Eye) - conjunctive irritation Lungs, Thorax, or Respiration - other changes

REFERENCE :

JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 28,262,1946

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

6160 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 7/28/1966

TYPE OF TEST :

LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

2000 ppm/4H

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 7/28/1966

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

>20 mL/kg

REFERENCE :

AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. (Chicago, IL) V.2-10, 1950-54. For publisher information, see AEHLAU. Volume(issue)/page/year: 10,61,1954 *** REVIEWS *** ACGIH TLV-TWA 295 mg/m3 (50 ppm) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 *** U.S. STANDARDS AND REGULATIONS *** MSHA STANDARD-air:TWA 50 ppm (300 mg/m3) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: 3,127,1971 OSHA PEL (Gen Indu):8H TWA 50 ppm (300 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1910.1000,1994 OSHA PEL (Construc):8H TWA 50 ppm (300 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1926.55,1994 OSHA PEL (Shipyard):8H TWA 50 ppm (300 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1915.1000,1993 OSHA PEL (Fed Cont):8H TWA 50 ppm (300 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 41,50-204.50,1994 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 50 ppm (300 mg/m3) JAN 1993 OEL-BELGIUM:TWA 50 ppm (295 mg/m3) JAN 1993 OEL-DENMARK:TWA 50 ppm (300 mg/m3) JAN 1993 OEL-FINLAND:TWA 50 ppm (300 mg/m3);STEL 75 ppm (450 mg/m3) JAN 1993 OEL-FRANCE:TWA 50 ppm (300 mg/m3) JAN 1993 OEL-GERMANY:TWA 50 ppm (300 mg/m3) JAN 1993 OEL-THE NETHERLANDS:TWA 50 ppm (300 mg/m3) JAN 1993 OEL-THE PHILIPPINES:TWA 50 ppm (300 mg/m3) JAN 1993 OEL-SWITZERLAND:TWA 50 ppm (300 mg/m3);STEL 100 ppm (600 mg/m3) JAN 1993 OEL-TURKEY:TWA 50 ppm (300 mg/m3) JAN 1993 OEL-UNITED KINGDOM:TWA 50 ppm (300 mg/m3);STEL 100 ppm JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO sec-HEXYL ACETATE-air:10H TWA 50 ppm REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992 NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - T1668 No. of Facilities: 5 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 20 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - T1668 No. of Facilities: 15 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 145 (estimated)

毒理学数据：

1、皮肤/眼睛刺激性

标准的Draize试验：人，眼睛接触：100ppm/15M。

开放的刺激试验：兔子，皮肤接触：500mg，反应的严重程度：轻度。

2、急性毒性：人经吸入TCLo：100ppm；大鼠经口LD50：6160mg/kg；大鼠经吸入LCLo：2000ppm/4H；兔子经皮肤接触LD50：＞20mL/kg；

生态数据：

该物质对水有稍微的危害。

中国海关编码：2915390090

概述：

2915390090. 其他乙酸酯. 增值税率:17.0%. 退税率:13.0%. 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：

2915390090. esters of acetic acid. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:5.5%. General tariff:30.0%

分子结构数据

1、   摩尔折射率：40.80

2、   摩尔体积（cm³/mol）：164.8

3、   等张比容（90.2K）：369.9

4、   表面张力（dyne/cm）：25.3

5、   介电常数：

6、   偶极距（10^-24cm³）：

7、   极化率：16.17

计算化学数据

1.疏水参数计算参考值（XlogP）:2.2

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:10

8.表面电荷:0

9.复杂度:108

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:1

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

• 
  4-甲基-2-戊醇乙酸酯质谱(MS)
• 
  4-甲基-2-戊醇乙酸酯核磁图(¹³CNMR)
• 
  4-甲基-2-戊醇乙酸酯核磁图(¹HNMR)
• 
  4-甲基-2-戊醇乙酸酯红外图谱(IR1)