叔丁醇

外观与性状：

无色,无腐蚀性的液体

密度：

0.81 g/mL at 25 °C(lit.)

熔点：

23-26 °C(lit.)

沸点：

83 °C(lit.)

闪点：

95 °F

水溶解性：

soluble

折射率：

n20/D 1.399(lit.)

蒸汽密度：

2.55 (vs air)

存储条件/存储方法：

库房通风低温干燥,与氧化剂、酸类分开存放

稳定性相关：

1.具有叔醇的化学反应特性。比伯醇、仲醇容易发生脱水反应，与盐酸振摇易生成氯化物。对金属无腐蚀性。

2.与水能形成共沸混合物，含水量21.76%，共沸点79.92℃，水溶液中加入碳酸钾可使其分层。易燃，其蒸气与空气可形成爆炸性混合物，遇明火、高热能引起燃烧爆炸。与氧化剂能发生强烈反应。　

3.稳定性^[20]  稳定

4.禁配物^[21]  酸类、酸酐、强氧化剂

5.聚合危害^[22]  不聚合

其它信息：

1.性状：无色结晶或液体，有樟脑气味。^[1]

2.熔点（℃）：25.7^[2]

3.沸点（℃）：82.4^[3]

4.相对密度（水=1）：0.784^[4]

5.相对蒸气密度（空气=1）：2.55^[5]

6.饱和蒸气压（kPa）：4.1（20℃）^[6]

7.燃烧热（kJ/mol）：-2630.5^[7]

8.临界压力（MPa）：3.97^[8]

9.辛醇/水分配系数：0.35^[9]

10.闪点（℃）：11（CC）^[10]

11.引燃温度（℃）：470^[11]

12.爆炸上限（%）：8.0^[12]

13.爆炸下限（%）：2.4^[13]

14.溶解性：溶于水、乙醇、乙醚。^[14]

15.黏度（mPa·s,30ºC）：3.35

16.熔化热（KJ/kg）：91.6

17.比热容（KJ/(kg·K),27ºC,定压）：3.04

18.电导率（S/m）：2.9×10^-7

19.体膨胀系数（K^-1,20ºC）：0.00133

20.常温折射率（n²⁵）：1.3823³⁰

21.临界密度（g·cm^-3）：0.270

22.临界体积（cm³·mol^-1）：275

23.临界压缩因子：0.259

24.偏心因子：0.616

25.Lennard-Jones参数（A）：5.9095

26.Lennard-Jones参数（K）：334.79

27.溶度参数(J·cm^-3)^0.5：21.492

28.van der Waals面积（cm²·mol^-1）：7.620×10⁹

29.van der Waals体积（cm³·mol^-1）：52.380

30.气相标准燃烧热(焓)(kJ·mol^-1)：2690.77

31.气相标准声称热(焓)( kJ·mol^-1) ：-312.42

32.气相标准熵(J·mol^-1·K^-1) ：326.70

33.气相标准生成自由能( kJ·mol^-1)：-177.6

34.气相标准热熔(J·mol^-1·K^-1)：113.63

35.液相标准燃烧热(焓)(kJ·mol^-1)：-2643.95

36.液相标准声称热(焓)( kJ·mol^-1)：-359.24

37.液相标准熵(J·mol^-1·K^-1) ：192.88

38.液相标准生成自由能( kJ·mol^-1)：-184.68

39.液相标准热熔(J·mol^-1·K^-1)：218.6

40.晶相相标准燃烧热(焓)(kJ·mol^-1)：-2637.26

41.晶相标准声称热(焓)( kJ·mol^-1)：-365.89

42.晶相标准熵(J·mol^-1·K^-1) ：170.58

43.晶相标准生成自由能( kJ·mol^-1)：184.68

44.晶相标准热熔(J·mol^-1·K^-1)：146.1

包装等级：

II

风险类别：

3

海关代码：

2905143000

WGK_Germany：

1
德国有关水污染物质的分类清单

危险类别码：

R11;R20

安全说明：

S9-S16-S45-S36/37-S7

RTECS号：

EO1925000

安全标志：

S9:保持容器在一个有良好通风放的场所。
S16:远离火源。

危险标志：

F:Flammable

CHEMICAL IDENTIFICATION

RTECS NUMBER :

EO1925000

CHEMICAL NAME :

tert-Butyl alcohol

CAS REGISTRY NUMBER :

75-65-0

BEILSTEIN REFERENCE NO. :

0906698

LAST UPDATED :

199712

DATA ITEMS CITED :

48

MOLECULAR FORMULA :

C4-H10-O

MOLECULAR WEIGHT :

74.14

WISWESSER LINE NOTATION :

QX1&1&1

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 :

3500 mg/kg

TOXIC EFFECTS :

Behavioral - ataxia

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

399 mg/kg

TOXIC EFFECTS :

Liver - other changes

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1538 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

3559 mg/kg

TOXIC EFFECTS :

Sense Organs and Special Senses (Eye) - corneal damage Cardiac - pulse rate Lungs, Thorax, or Respiration - dyspnea

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Parenteral

SPECIES OBSERVED :

Amphibian - frog

DOSE/DURATION :

12 gm/kg

TOXIC EFFECTS :

Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Behavioral - somnolence (general depressed activity)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

150 gm/kg/94D-C

TOXIC EFFECTS :

Behavioral - fluid intake Kidney, Ureter, Bladder - urine volume decreased Nutritional and Gross Metabolic - weight loss or decreased weight gain

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

703 gm/kg/94D-C

TOXIC EFFECTS :

Behavioral - fluid intake Kidney, Ureter, Bladder - inflammation, necrosis, or scarring of bladder Nutritional and Gross Metabolic - weight loss or decreased weight gain

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

146 gm/kg/2Y-C

TOXIC EFFECTS :

Tumorigenic - neoplastic by RTECS criteria Kidney, Ureter, Bladder - Kidney tumors

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1540 gm/kg/2Y-C

TOXIC EFFECTS :

Tumorigenic - neoplastic by RTECS criteria Endocrine - thyroid tumors

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

DOSE :

2000 ppm/7H

SEX/DURATION :

female 1-19 day(s) after conception

TOXIC EFFECTS :

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

TYPE OF TEST :

TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :

Inhalation

DOSE :

3500 ppm/7H

SEX/DURATION :

female 1-19 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - musculoskeletal system

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

103 gm/kg

SEX/DURATION :

female 6-20 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - stillbirth Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

135 gm/kg

SEX/DURATION :

female 6-20 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - live birth index (measured after birth)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

20240 mg/kg

SEX/DURATION :

female 6-18 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)

MUTATION DATA

TEST SYSTEM :

Insect - not otherwise specified

REFERENCE :

ENECEV Environment and Ecology. (Environment and Ecology, C/o Dr. S.K. Konar, Dept. of Zoology, Kalyani University, Kalyani 741253, West Bengal, India) V.1- 1983- Volume(issue)/page/year: 5,321,1989 *** REVIEWS *** ACGIH TLV-Not classifiable as a human carcinogen 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 303 mg/m3 (100 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 TOXICOLOGY REVIEW JACTDZ Journal of the American College of Toxicology. (Mary Ann Liebert, Inc., 1651 Third Ave., New York, NY 10128) V.1-12, 1982-1993. Discontinued. Volume(issue)/page/year: 8,627,1989 *** 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 (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: 3,32,1971 OSHA PEL (Gen Indu):8H TWA 100 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 100 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 100 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 100 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 100 ppm (300 mg/m3);STEL 150 ppm (450 mg/m3) JAN 1993 OEL-AUSTRIA:TWA 100 ppm (300 mg/m3) JAN 1993 OEL-BELGIUM:TWA 100 ppm (303 mg/m3);STEL 150 ppm (455 mg/m3) JAN 1993 OEL-DENMARK:TWA 50 ppm (150 mg/m3);Skin JAN 1993 OEL-FRANCE:TWA 100 ppm (300 mg/m3) JAN 1993 OEL-GERMANY:TWA 100 ppm (300 mg/m3) JAN 1993 OEL-THE NETHERLANDS:TWA 100 ppm (300 mg/m3) JAN 1993 OEL-THE PHILIPPINES:TWA 100 ppm (300 mg/m3) JAN 1993 OEL-SWEDEN:TWA 50 ppm (150 mg/m3);STEL 75 ppm (250 mg/m3);Skin JAN 1993 OEL-SWITZERLAND:TWA 100 ppm (300 mg/m3);STEL 200 ppm (600 mg/m3) JAN 1993 OEL-TURKEY:TWA 100 ppm (300 mg/m3) JAN 1993 OEL-UNITED KINGDOM:TWA 100 ppm (300 mg/m3);STEL 150 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 t-BUTYL ALCOHOL-air:10H TWA 100 ppm;STEL 150 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 - 14400 No. of Facilities: 820 (estimated) No. of Industries: 11 No. of Occupations: 25 No. of Employees: 3121 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 14400 No. of Facilities: 10682 (estimated) No. of Industries: 128 No. of Occupations: 84 No. of Employees: 171420 (estimated) No. of Female Employees: 26045 (estimated)

毒理学数据：

1.急性毒性^[15]

LD50：2743mg/kg（大鼠经口）；＞2g/kg（兔经皮）

LC50：＞10000ppm（大鼠吸入，4h）

2.刺激性^[16]

家兔经皮：500μl（24h），轻度刺激。

家兔经眼：100μl（24h），重度刺激。

生态数据：

1.生态毒性  暂无资料

2.生物降解性^[17]

好氧生物降解（h）：677~4320

厌氧生物降解（h）：2400~12000

3.非生物降解性^[18]

水中光氧化剂半衰期（h）：18480~5.70×10⁸

空气中光氧化半衰期（h）：59~590

4.其他有害作用^[19]  该物质对环境有危害，应特别注意对水体的污染。

分子结构数据

1、   摩尔折射率：22.08

2、   摩尔体积（cm³/mol）：92.1

3、   等张比容（90.2K）：203.1

4、   表面张力（dyne/cm）：23.6

5、   极化率（10^-24cm³）：8.75

计算化学数据

1.疏水参数计算参考值（XlogP）:0.5

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积20.2

7.重原子数量:5

8.表面电荷:0

9.复杂度:25.1

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

• 
  叔丁醇核磁图(¹HNMR)
• 
  叔丁醇质谱(MS)
• 
  叔丁醇红外图谱(IR2)
• 
  叔丁醇Raman光谱
• 
  叔丁醇红外图谱(IR1)
• 
  叔丁醇核磁图(¹³CNMR)