制备方法

由5-甲基庚醇脱氢而得。

合成制备方法

由5-甲基庚醇脱氢而得。

用途简介

用作硝基纤维素和乙烯树脂的溶剂。

用途

用作硝基纤维素和乙烯树脂的溶剂。

包装等级：

III

风险类别：

3.2

海关代码：

2914190090

WGK_Germany：

1
德国有关水污染物质的分类清单

危险类别码：

10-36/37

安全说明：

S23

RTECS号：

MJ7350000

安全标志：

S23:不要吸入蒸汽。

危险标志：

Xi

CHEMICAL IDENTIFICATION

RTECS NUMBER :

MJ7350000

CHEMICAL NAME :

3-Heptanone, 5-methyl-

CAS REGISTRY NUMBER :

541-85-5

BEILSTEIN REFERENCE NO. :

0506345

LAST UPDATED :

199712

DATA ITEMS CITED :

28

MOLECULAR FORMULA :

C8-H16-O

MOLECULAR WEIGHT :

128.24

WISWESSER LINE NOTATION :

2Y1&1V2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,6,1961 ** ACUTE TOXICITY DATA **

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

3500 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,6,1961

TYPE OF TEST :

LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

3484 ppm/8H

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,6,1961

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

3800 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,6,1961

TYPE OF TEST :

LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

3484 ppm/4H

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

SCCUR* Shell Chemical Company. Unpublished Report. (2401 Crow Canyon Rd., San Romon, CA 94583) Volume(issue)/page/year: -,6,1961

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

>16 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

SHELL* Shell Chemical Company. (P.O. Box 4320, Houston, TX 77210) Volume(issue)/page/year: MSDS 540-1

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

2500 mg/kg

REFERENCE :

BCPCA6 Biochemical Pharmacology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1- 1958- Volume(issue)/page/year: 16,631,1967 *** REVIEWS *** ACGIH TLV-TWA 131 mg/m3 (25 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 25 ppm (130 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: 3,104,1971 OSHA PEL (Gen Indu):8H TWA 25 ppm (130 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 25 ppm (130 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 (Fed Cont):8H TWA 25 ppm (130 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 25 ppm (130 mg/m3) JAN 1993 OEL-BELGIUM:TWA 25 ppm (131 mg/m3) JAN 1993 OEL-DENMARK:TWA 25 ppm (130 mg/m3) JAN 1993 OEL-FINLAND:TWA 25 ppm (130 mg/m3);STEL 40 ppm (210 mg/m3) JAN 1993 OEL-FRANCE:TWA 25 ppm (130 mg/m3) JAN 1993 OEL-THE NETHERLANDS:TWA 25 ppm (130 mg/m3) JAN 1993 OEL-THE PHILIPPINES:TWA 25 ppm (130 mg/m3) JAN 1993 OEL-UNITED KINGDOM:TWA 25 ppm (130 mg/m3) 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 ETHYL AMYL KETONE-air:10H TWA 25 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 - 83448 No. of Facilities: 1523 (estimated) No. of Industries: 26 No. of Occupations: 22 No. of Employees: 19792 (estimated)

毒理学数据：

1、    皮肤/眼睛刺激数据：标准Draize测试兔子直接接触皮肤：500mgREACTION SEVERITY：轻度；

2、急性毒性：大鼠经口LD50：3500mg/kg，除致死剂量外无详细说明；

大鼠经吸入LCLo：3484 ppm/8H，除致死剂量外无详细说明；

小鼠经口LD50：3800mg/kg，除致死剂量外无详细说明；

小鼠经吸入LCLo：3484 ppm/4H，除致死剂量外无详细说明；

兔子经皮肤LD50：>16gm/kg，除致死剂量外无详细说明；

豚鼠经口LD50：2500mg/kg，除致死剂量外无详细说明；

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。

中国海关编码：2914190090

概述：

2914190090 其他不含其他含氧基的无环酮。监管条件:无。增值税率:17.0%。退税率:9.0%。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, 丙酮报明包装

摘要/Summary：

2914190090 other acyclic ketones without other oxygen function。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

分子结构数据

1、   摩尔折射率：39.10

2、   摩尔体积（cm³/mol）：158.0

3、   等张比容（90.2K）：352.8

4、   表面张力（dyne/cm）：24.8

5、   极化率（10^-24cm³）：15.50

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:1

4.可旋转化学键数量:4

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:9

8.表面电荷:0

9.复杂度:86.6

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

• 
  5-甲基-3-庚酮红外图谱(IR1)
• 
  5-甲基-3-庚酮红外图谱(IR2)
• 
  5-甲基-3-庚酮质谱(MS)
• 
  5-甲基-3-庚酮核磁图(¹³CNMR)
• 
  5-甲基-3-庚酮Raman光谱
• 
  5-甲基-3-庚酮核磁图(¹HNMR)