626-38-0

• 常用中文名：乙酸-2-戊酯
• 常用英文名：2-pentyl acetate
• CAS号：626-38-0
• 分子式：C₇H₁₄O₂
• 分子量：130.18500
• 发布时间：2018-05-18 08:00:00
• 更新时间：2024-01-01 18:03:02

• 用作香料和溶剂。
  

名称

• 中文名: 1-甲基乙酸丁酯
• 英文名: Acetic acid-2-pentyl ester
• 英文别名: 1-methylbutyl acetate; EINECS 210-946-8; SECALONIC ACID D FROM PENICILLIUM*OXALICUM; 2-butyl acetate; sad; 2-Pentyl acetate; ergochrome EE; 1-methylbutyl ethanoate; secalonic acid D1; Secalonsaeure D; sec-amyl acetate

物化性质

• 沸点: 130-131ºC
• 熔点: -148ºC
• 分子式: C₇H₁₄O₂
• 分子量: 130.18500
• 闪点: 33 °C - closed cup(lit.)
• 精确质量: 130.09900
• PSA: 26.30000
• LogP: 1.73810
• 外观性状: 无色油状液体
• 储存条件: 库房通风低温干燥,与氧化剂分开存放
• 分子结构:

  1、 摩尔折射率：36.21

  2、 摩尔体积（cm³/mol）：147.9

  3、 等张比容（90.2K）：332.7

  4、 表面张力（dyne/cm）：25.5

  5、 极化率（10^-24cm³）：14.35

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.8

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积26.3

  7.重原子数量:9

  8.表面电荷:0

  9.复杂度:88.9

  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

• 更多:

  1. 性状：有三种光学异构体。

  2. 密度（g/mL,25/4℃）：0.8803(l体)；0.8692(d体)；0.8692(dl体);

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：142(l体)；130～131(d体)；134(dl体)℃;

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：1.4012(l体)；1.36960(d体)；1.3960(dl体)

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  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：难溶于水和甘油，溶于乙醇和乙醚。

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : AJ2100000 CHEMICAL NAME : Acetic acid, 2-pentyl ester CAS REGISTRY NUMBER : 626-38-0 BEILSTEIN REFERENCE NO. : 1721249 LAST UPDATED : 199712 DATA ITEMS CITED : 23 MOLECULAR FORMULA : C7-H14-O2 MOLECULAR WEIGHT : 130.21 WISWESSER LINE NOTATION : 3Y1&OV1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : TCLo - Lowest published toxic concentration ROUTE OF EXPOSURE : Inhalation SPECIES OBSERVED : Human DOSE/DURATION : 200 ppm TOXIC EFFECTS : Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Sense Organs and Special Senses (Eye) - conjunctive irritation Lungs, Thorax, or Respiration - other changes REFERENCE : JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 25,282,1943 TYPE OF TEST : LCLo - Lowest published lethal concentration ROUTE OF EXPOSURE : Inhalation SPECIES OBSERVED : Rodent - guinea pig DOSE/DURATION : 10000 ppm/5H REFERENCE : PHRPA6 Public Health Reports. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1878- Volume(issue)/page/year: 51,811,1936 *** REVIEWS *** ACGIH TLV-TWA 665 mg/m3 (125 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 125 ppm (650 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: 3,13,1971 OSHA PEL (Gen Indu):8H TWA 125 ppm (650 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 125 ppm (650 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 125 ppm (650 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 125 ppm (650 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 125 ppm (665 mg/m3) JAN 1993 OEL-BELGIUM:TWA 125 ppm (665 mg/m3) JAN 1993 OEL-DENMARK:TWA 100 ppm (525 mg/m3) JAN 1993 OEL-FRANCE:TWA 125 ppm (670 mg/m3) JAN 1993 OEL-GERMANY:TWA 100 ppm (525 mg/m3) JAN 1993 OEL-THE NETHERLANDS:TWA 125 ppm (670 mg/m3) JAN 1993 OEL-THE PHILIPPINES:TWA 125 ppm (650 mg/m3) JAN 1993 OEL-TURKEY:TWA 100 ppm (525 mg/m3) JAN 1993 OEL-UNITED KINGDOM:STEL 150 ppm (800 mg/m3) JAN 1993 OEL-UNITED KINGDOM:TWA 125 ppm (670 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 sec-AMYL ACETATE-air:10H TWA 125 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

安全

• 风险声明 (欧洲): 10
• 安全声明 (欧洲): S16
• 危险品运输编码: UN 1104 3/PG 3
• 包装等级: III
• 危险类别: 3.2

合成路线

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制备

由相应的醇和乙酸在硫酸存在下进行酯化制得。