2-Hexanone, 5-methyl-

物化性质

外观与性状：

无色液体,令人愉快的气味

密度：

0.814 g/mL at 25 °C(lit.)

熔点：

-74 °C

沸点：

145 °C(lit.)

闪点：

106 °F

水溶解性：

5.4 g/L (20 ºC)

折射率：

n20/D 1.406(lit.)

蒸汽压：

0.006mmHg at 25°C

蒸汽密度：

3.94 (vs air)

存储条件/存储方法：

库房通风低温干燥,与氧化剂分开储运

稳定性相关：

1. 禁止与强氧化剂、强还原剂、强碱接触。

2. 存在于主流烟气中。

其它信息：

1. 性状：无色、透明易燃液体, 具有令人有愉快感的气味。

2. 密度（g/mL,20℃）：0.888

3. 相对蒸汽密度（g/mL,空气=1）：3.94

4. 熔点（ºC）：-73.9

5. 沸点（ºC,常压）：144.8

6. 相对密度（20℃，4℃）：0.8119

7. 折射率_(n²⁰_D) ：1.4062

8. 闪点（ºC）：41

9. 相对密度（25℃，4℃）：0.8076

10. 常温折射率（n²⁰）：1.4069

11. 蒸气压（mmHg, 20ºC）：4.5

12. 饱和蒸气压（kPa,20ºC）：0.6

13. 常温折射率（n²⁵）：1.4047

14. 临界温度（ºC）：330.95

15. 液相标准热熔(J·mol^-1·K^-1)：233.9

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：微溶于水，与乙醇混溶，易溶于丙酮、苯、氯仿。

安全信息

外观与性状：

无色液体,令人愉快的气味

密度：

0.814 g/mL at 25 °C(lit.)

熔点：

-74 °C

沸点：

145 °C(lit.)

闪点：

106 °F

水溶解性：

5.4 g/L (20 ºC)

折射率：

n20/D 1.406(lit.)

蒸汽压：

0.006mmHg at 25°C

蒸汽密度：

3.94 (vs air)

存储条件/存储方法：

库房通风低温干燥,与氧化剂分开储运

稳定性相关：

1. 禁止与强氧化剂、强还原剂、强碱接触。

2. 存在于主流烟气中。

其它信息：

1. 性状：无色、透明易燃液体, 具有令人有愉快感的气味。

2. 密度（g/mL,20℃）：0.888

3. 相对蒸汽密度（g/mL,空气=1）：3.94

4. 熔点（ºC）：-73.9

5. 沸点（ºC,常压）：144.8

6. 相对密度（20℃，4℃）：0.8119

7. 折射率_(n²⁰_D) ：1.4062

8. 闪点（ºC）：41

9. 相对密度（25℃，4℃）：0.8076

10. 常温折射率（n²⁰）：1.4069

11. 蒸气压（mmHg, 20ºC）：4.5

12. 饱和蒸气压（kPa,20ºC）：0.6

13. 常温折射率（n²⁵）：1.4047

14. 临界温度（ºC）：330.95

15. 液相标准热熔(J·mol^-1·K^-1)：233.9

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：微溶于水，与乙醇混溶，易溶于丙酮、苯、氯仿。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

MP3850000

CHEMICAL NAME :

2-Hexanone, 5-methyl-

CAS REGISTRY NUMBER :

110-12-3

BEILSTEIN REFERENCE NO. :

0506163

LAST UPDATED :

199712

DATA ITEMS CITED :

30

MOLECULAR FORMULA :

C7-H14-O

MOLECULAR WEIGHT :

114.21

WISWESSER LINE NOTATION :

1Y1&2V1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

3200 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

38MKAJ "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2nd rev. ed. in 1985. Volume(issue)/page/year: 2C,4759,1982

TYPE OF TEST :

LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

4000 ppm/4H

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 23,95,1962

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

400 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

38MKAJ "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2nd rev. ed. in 1985. Volume(issue)/page/year: 2C,4759,1982

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

2542 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

TOLED5 Toxicology Letters. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1977- Volume(issue)/page/year: 30,13,1986

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

800 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

38MKAJ "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2nd rev. ed. in 1985. Volume(issue)/page/year: 2C,4759,1982

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

10 mL/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: 8/7/1963 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

30 gm/kg/3W-I

TOXIC EFFECTS :

Liver - changes in liver weight Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :

NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0571116

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

130 gm/kg/13W-I

TOXIC EFFECTS :

Liver - changes in liver weight Nutritional and Gross Metabolic - weight loss or decreased weight gain Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases

REFERENCE :

NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0571116

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1000 ppm/6H/16D-I

TOXIC EFFECTS :

Liver - changes in liver weight

REFERENCE :

FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 6,498,1986

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1000 ppm/6H/96D-I

REFERENCE :

FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 6,498,1986 *** REVIEWS *** ACGIH TLV-TWA 234 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 100 ppm (475 mg/m3) DTLWS* "Documentation of the Threshold Limit Values for Substances in Workroom Air," Supplements. For publisher information, see 85INA8. Volume(issue)/page/year: 3,22,1973 OSHA PEL (Gen Indu):8H TWA 100 ppm (475 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 100 ppm (475 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 100 ppm (475 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 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 50 ppm (240 mg/m3) JAN 1993 OEL-BELGIUM:TWA 50 ppm (234 mg/m3) JAN 1993 OEL-DENMARK:TWA 50 ppm (230 mg/m3) JAN 1993 OEL-FINLAND:TWA 100 ppm (460 mg/m3);STEL 150 ppm (700 mg/m3) JAN 1993 OEL-FRANCE:TWA 50 ppm (240 mg/m3) JAN 1993 OEL-SWITZERLAND:TWA 25 ppm (130 mg/m3) JAN 1993 OEL-UNITED KINGDOM:TWA 50 ppm (240 mg/m3);STEL 75 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 METHYL ISOAMYL KETONE-air:10H TWA 50 ppmREFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - M0430 No. of Facilities: 3003 (estimated) No. of Industries: 44 No. of Occupations: 36 No. of Employees: 25307 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - M0430 No. of Facilities: 1132 (estimated) No. of Industries: 17 No. of Occupations: 22 No. of Employees: 18834 (estimated) No. of Female Employees: 4071 (estimated)

毒理学数据：

急性毒性：

口腔 LD50 3200 mg/kg(rat)

皮肤 LD50 10ml/kg(rbt)

吸入 LC50/6H 3813ppm/6H(rat)

刺激眼睛 mild 100ul/24H(rbt)

主要的刺激性影响：

在眼睛上面:Causes mild irritant effect

致敏作用：没有已知的敏化作用。

生态数据：

总括注解

水危害级别1（德国规例）（通过名单进行自我评估）该物质对水是稍微危害的。

不要让稀释或大量的产品接触地下水、水道或污水系统。

若无政府许可，勿将材料排入周围环境。

MSDS

第一部分：化学品名称

分子结构与计算化学数据

分子结构数据

五、分子性质数据：

1、 摩尔折射率：34.46

2、 摩尔体积（cm³/mol）：141.5

3、 等张比容（90.2K）：313.0

4、 表面张力（dyne/cm）：23.9

5、 极化率（10^-24cm³）：13.66

计算化学数据

1.疏水参数计算参考值（XlogP）:无

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:3

5.互变异构体数量:3

6.拓扑分子极性表面积17.1

7.重原子数量:8

8.表面电荷:0

9.复杂度:74.5

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