制备方法

用于有机合成。

用途简介

用途

用于有机合成。

包装等级：

III

风险类别：

3

海关代码：

29141910

WGK_Germany：

1
德国有关水污染物质的分类清单

危险类别码：

R10;R20

安全说明：

S23-S24/25

RTECS号：

MP3850000

安全标志：

S23:不要吸入蒸汽。
S24/25:防止皮肤和眼睛接触。

危险标志：

Xn:Harmful;

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 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 - 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。

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

• 
  5-甲基-2-己酮红外图谱(IR1)
• 
  5-甲基-2-己酮红外图谱(IR2)
• 
  5-甲基-2-己酮质谱(MS)
• 
  5-甲基-2-己酮核磁图(¹³CNMR)
• 
  5-甲基-2-己酮Raman光谱
• 
  5-甲基-2-己酮核磁图(¹HNMR)