4-methyl-2-pentanone

物化性质

外观与性状：

透明液体

密度：

0.800±0.06 g/cm3

熔点：

-85 °C

沸点：

116.5±8.0 °C

闪点：

13.3±0.0 °C

水溶解性：

Soluble (12 g/L)

折射率：

n20/D 1.395(lit.)

蒸汽压：

18.2mmHg at 25°C

蒸汽密度：

18.2 Torr

存储条件/存储方法：

库房通风低温干燥,轻装轻卸、与氧化剂和酸类分开存放

稳定性相关：

1.能与乙醇、乙醚、苯等大多数有机溶剂和动植物油相混溶。是硝酸纤维素、聚氯乙烯、聚乙酸乙烯酯、聚苯乙烯、环氧树脂、天然及合成橡胶、DDT、2,4-D以及许多有机物的优良溶剂。能配制成低黏度溶液，防止凝胶化。

2.化学性质：分子中羰基及邻接的氢原子富有化学反应性，化学性质与丁酮相似。例如用铬酸等强氧化剂氧化时，生成乙酸、异丁酸、异戊酸、二氧化碳和水。催化加氢得到4-甲基-2-戊醇。与亚硫酸氢钠生成加成产物。在碱性催化剂存在下，与其他羰基化合物发生缩合反应。与肼缩合生成腙，与乙酸乙酯发生Claisen缩合反应。

3.稳定性^[21] 稳定

4.禁配物^[22] 强氧化剂、强还原剂、强碱

5.聚合危害^[23] 不聚合

其它信息：

1.性状：无色透明液体，有令人愉快的酮样香味。^[1]

2.熔点（℃）：-85^[2]

3.沸点（℃）：115.8^[3]

4.相对密度（水=1）：0.80（25℃）^[4]

5.相对蒸气密度（空气=1）：3.5^[5]

6.饱和蒸气压（kPa）：2.13（20℃）^[6]

7.燃烧热（kJ/mol）：-3740^[7]

8.临界温度（℃）：298.2^[8]

9.临界压力（MPa）：3.27^[9]

10.辛醇/水分配系数：1.31^[10]

11.闪点（℃）：16（TCC）；23.9（OC）；23（CC）^[11]

12.引燃温度（℃）：449^[12]

13.爆炸上限（%）：7.5^[13]

14.爆炸下限（%）：1.4^[14]

15.溶解性：微溶于水，易溶于多数有机溶剂。^[15]

16.折射率（n20ºC）：1.3957

17.折射率（n25ºC）：1.3933

18.黏度（mPa·s,25ºC）：0.542

19.蒸发热（KJ/mol）：36.47

20.比热容（KJ/(kg·K),20ºC,定压）：1.93

21.电导率（S/m,35ºC）：<5.2×10^-8

22.热导率（W/(m·K)）：0.1386

23.体膨胀系数（K^-1,20~30ºC）：0.00116

24.体膨胀系数（K^-1,10~30ºC）：0.00112

25.偏心因子：0.389

26.溶度参数(J·cm^-3)^0.5：17.825

27.van der Waals面积（cm²·mol^-1）：9.880×10⁹

28.van der Waals体积（cm³·mol^-1）：69.720

29.液相标准热熔(J·mol^-1·K^-1)：212.4

30.气相标准燃烧热(焓)(kJ·mol^-1)：-3783.57

31.气相标准声称热(焓)( kJ·mol^-1) ：-292.46

安全信息

外观与性状：

透明液体

密度：

0.800±0.06 g/cm3

熔点：

-85 °C

沸点：

116.5±8.0 °C

闪点：

13.3±0.0 °C

水溶解性：

Soluble (12 g/L)

折射率：

n20/D 1.395(lit.)

蒸汽压：

18.2mmHg at 25°C

蒸汽密度：

18.2 Torr

存储条件/存储方法：

库房通风低温干燥,轻装轻卸、与氧化剂和酸类分开存放

稳定性相关：

1.能与乙醇、乙醚、苯等大多数有机溶剂和动植物油相混溶。是硝酸纤维素、聚氯乙烯、聚乙酸乙烯酯、聚苯乙烯、环氧树脂、天然及合成橡胶、DDT、2,4-D以及许多有机物的优良溶剂。能配制成低黏度溶液，防止凝胶化。

2.化学性质：分子中羰基及邻接的氢原子富有化学反应性，化学性质与丁酮相似。例如用铬酸等强氧化剂氧化时，生成乙酸、异丁酸、异戊酸、二氧化碳和水。催化加氢得到4-甲基-2-戊醇。与亚硫酸氢钠生成加成产物。在碱性催化剂存在下，与其他羰基化合物发生缩合反应。与肼缩合生成腙，与乙酸乙酯发生Claisen缩合反应。

3.稳定性^[21] 稳定

4.禁配物^[22] 强氧化剂、强还原剂、强碱

5.聚合危害^[23] 不聚合

其它信息：

1.性状：无色透明液体，有令人愉快的酮样香味。^[1]

2.熔点（℃）：-85^[2]

3.沸点（℃）：115.8^[3]

4.相对密度（水=1）：0.80（25℃）^[4]

5.相对蒸气密度（空气=1）：3.5^[5]

6.饱和蒸气压（kPa）：2.13（20℃）^[6]

7.燃烧热（kJ/mol）：-3740^[7]

8.临界温度（℃）：298.2^[8]

9.临界压力（MPa）：3.27^[9]

10.辛醇/水分配系数：1.31^[10]

11.闪点（℃）：16（TCC）；23.9（OC）；23（CC）^[11]

12.引燃温度（℃）：449^[12]

13.爆炸上限（%）：7.5^[13]

14.爆炸下限（%）：1.4^[14]

15.溶解性：微溶于水，易溶于多数有机溶剂。^[15]

16.折射率（n20ºC）：1.3957

17.折射率（n25ºC）：1.3933

18.黏度（mPa·s,25ºC）：0.542

19.蒸发热（KJ/mol）：36.47

20.比热容（KJ/(kg·K),20ºC,定压）：1.93

21.电导率（S/m,35ºC）：<5.2×10^-8

22.热导率（W/(m·K)）：0.1386

23.体膨胀系数（K^-1,20~30ºC）：0.00116

24.体膨胀系数（K^-1,10~30ºC）：0.00112

25.偏心因子：0.389

26.溶度参数(J·cm^-3)^0.5：17.825

27.van der Waals面积（cm²·mol^-1）：9.880×10⁹

28.van der Waals体积（cm³·mol^-1）：69.720

29.液相标准热熔(J·mol^-1·K^-1)：212.4

30.气相标准燃烧热(焓)(kJ·mol^-1)：-3783.57

31.气相标准声称热(焓)( kJ·mol^-1) ：-292.46

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

SA9275000

CHEMICAL NAME :

2-Pentanone, 4-methyl-

CAS REGISTRY NUMBER :

108-10-1

BEILSTEIN REFERENCE NO. :

0605399

LAST UPDATED :

199712

DATA ITEMS CITED :

43

MOLECULAR FORMULA :

C6-H12-O

MOLECULAR WEIGHT :

100.18

WISWESSER LINE NOTATION :

1Y1&1V1

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 :

Standard Draize test

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,284,1986

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 4/25/1958

TYPE OF TEST :

Standard Draize test

ROUTE OF EXPOSURE :

Administration into the eye

SPECIES OBSERVED :

Rodent - rabbit

REFERENCE :

85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,284,1986 ** ACUTE TOXICITY DATA **

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

2080 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: 4/25/1958

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 :

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: 4,119,1951

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,4748,1982

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

2671 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 :

LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

23300 mg/m3

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 17(11),52,1973

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

268 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: -,7,1961

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

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: 4/25/1958

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

1600 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,4748,1982

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - guinea pig

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,4748,1982

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Unreported

SPECIES OBSERVED :

Mammal - species unspecified

DOSE/DURATION :

1396 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 51(5),61,1986 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

9350 mg/kg/24D-I

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold Related to Chronic Data - death

REFERENCE :

GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 17(11),52,1973

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1996 ppm/6H/11D-I

TOXIC EFFECTS :

Liver - changes in liver weight Kidney, Ureter, Bladder - changes in bladder weight

REFERENCE :

FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 9,380,1987

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1002 ppm/6H/14W-I

TOXIC EFFECTS :

Liver - changes in liver weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Kidney, Ureter, Bladder - other changes in urine composition

REFERENCE :

FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 9,380,1987

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Administration onto the skin

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

35700 mg/kg/17W-I

TOXIC EFFECTS :

Brain and Coverings - recordings from specific areas of CNS Nutritional and Gross Metabolic - body temperature decrease Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other oxidoreductases

REFERENCE :

GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 53(10),79,1988

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1996 ppm/6H/11D-I

TOXIC EFFECTS :

Liver - changes in liver weight Kidney, Ureter, Bladder - changes in bladder weight

REFERENCE :

FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 9,380,1987

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1002 ppm/6H/14W-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: 9,380,1987 ** REPRODUCTIVE DATA **

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

DOSE :

300 ppm/6H

SEX/DURATION :

female 6-15 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system

REFERENCE :

FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 8,310,1987

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

DOSE :

3000 ppm/6H

SEX/DURATION :

female 6-15 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Embryo or Fetus - fetal death

REFERENCE :

FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 8,310,1987

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

DOSE :

3000 ppm/6H

SEX/DURATION :

female 6-15 day(s) after conception

REFERENCE :

FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 8,310,1987 *** REVIEWS *** ACGIH TLV-STEL 307 mg/m3 (75 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 ACGIH TLV-TWA 205 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 *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 MSHA STANDARD-air:TWA 100 ppm (410 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: 3,126,1971 OSHA PEL (Gen Indu):8H TWA 100 ppm (410 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 (410 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 (410 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 100 ppm (410 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 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO METHYL ISOBUTYL KETONE-air:10H TWA 50 ppm;STEL 75 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 - 37510 No. of Facilities: 42735 (estimated) No. of Industries: 258 No. of Occupations: 149 No. of Employees: 435266 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 37510 No. of Facilities: 47027 (estimated) No. of Industries: 253 No. of Occupations: 150 No. of Employees: 612921 (estimated) No. of Female Employees: 110397 (estimated)

毒理学数据：

1、刺激性：家兔经眼：40mg，重度刺激。家兔经皮：500mg/24小时，中度刺激。

2、急性毒性：大鼠经口LD50：2080mg/kg；大鼠吸入LD50：32720mg/m3/4H；

3、本品有强的局部刺激性和毒性。毒性和局部刺激性都较强，浓度为409mg/m3时即能引起头痛、呕吐和不适。工作场所最高容许浓度409mg/m3。

4.急性毒性^[16]

LD50：2080mg/kg（大鼠经口）

LC50：100g/m³（大鼠吸入）；23300mg/m³（小鼠吸入）

5.刺激性^[17]

家兔经皮：500mg（24h），中度刺激。

家兔经眼：40mg，重度刺激。

生态数据：

1.生态毒性^[18]

LC50：460mg/L（96h）（金鱼）；505mg/L（96h）（黑头呆鱼）

EC50：4280mg/L（24h）（水蚤）；79.6mg/L（5min）（发光菌，Microtox测试）；400mg/L（96h）（绿藻）

2.生物降解性^[19]

好氧生物降解（h）：24~672

厌氧生物降解（h）：22~96

3.非生物降解性^[20]

光解最大光吸收波长范围（nm）：232~283

空气中光氧化半衰期（h）：4.6~45.5

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

1、摩尔折射率：29.83

2、摩尔体积（cm³/mol）：125.0

3、等张比容（90.2K）：273.3

4、表面张力（dyne/cm）：22.8

5、极化率：11.82

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:2

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:7

8.表面电荷:0

9.复杂度:64.6

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: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