471-01-2

• 常用中文名：3,5,5-三甲基-3-环己烯-1-酮
• 常用英文名：3,5,5-trimethylcyclohex-3-en-1-one
• CAS号：471-01-2
• 分子式：C₉H₁₄O
• 分子量：138.20700
• 发布时间：2018-12-05 23:15:36
• 更新时间：2024-01-15 01:12:48

名称

• 中文名: 3,5,5-三甲基-3-环己烯-1-酮
• 英文名: 3,5,5-trimethylcyclohex-3-en-1-one
• 英文别名: 3,3,5-trimethyl-cyclohex-4-en-1-one; 3,5,5-TRIMETHYL-3-CYCLOHEXEN-1-ONE; 3,5,5-trimethylcyclohexa-3-en-1-one; 3-Cyclohexen-1-one,3,5,5-trimethyl; 3,5,5-trimethylcyclohexa-3-en-one; trimethyl-3,5,5 cyclohexene-3 one-1; 3,5,5-Trimethyl-3-cyclohexen-1-one; EINECS 207-434-1

物化性质

• 密度: 0.905g/cm3
• 沸点: 189.2ºC at 760mmHg
• 分子式: C₉H₁₄O
• 分子量: 138.20700
• 闪点: 64.2ºC
• 精确质量: 138.10400
• PSA: 17.07000
• LogP: 2.32180
• 蒸汽压: 0.578mmHg at 25°C
• 折射率: 1.455
• 稳定性:

  1. 存在于主流烟气中。

• 分子结构:

  1、 摩尔折射率：41.43

  2、 摩尔体积（cm³/mol）：152.6

  3、 等张比容（90.2K）：346.2

  4、 表面张力（dyne/cm）：26.4

  5、 极化率（10-24cm3）：16.42

• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.6

  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:0

  5.互变异构体数量:8

  6.拓扑分子极性表面积17.1

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:187

  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

• 更多:

  1. 沸点（ºC）：170

  2. 相对密度(d²⁰₄₎ ：0.9083

  3.折射率_(n²⁰_D)：1.462

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : GW7800000 CHEMICAL NAME : 3-Cyclohexen-1-one, 3,5,5-trimethyl- CAS REGISTRY NUMBER : 471-01-2 LAST UPDATED : 199703 DATA ITEMS CITED : 3 MOLECULAR FORMULA : C9-H14-O MOLECULAR WEIGHT : 138.23 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : Standard Draize test ROUTE OF EXPOSURE : Administration onto the skin SPECIES OBSERVED : Rodent - rabbit REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0521606 TYPE OF TEST : Standard Draize test ROUTE OF EXPOSURE : Administration into the eye SPECIES OBSERVED : Rodent - rabbit REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0521606 ** ACUTE TOXICITY DATA ** TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 2950 mg/kg TOXIC EFFECTS : Brain and Coverings - recordings from specific areas of CNS Gastrointestinal - other changes Liver - other changes REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0521606

合成路线

78-59-1 ~82% 471-01-2

文献：Constantino, Mauricio Gomes; Donate, Paulo Marcos; Frederico, Daniel; Carvalho, Tecia Vieira; Cardoso, Luiz Eduardo; Zukerman-Schpector, Julio Synthetic Communications, 2000 , vol. 30, # 18 p. 3327 - 3340

78-59-1 ~% 10276-21-8 471-01-2

文献：Hutter, R.; Mallat, T.; Baiker, A. Journal of the Chemical Society, Chemical Communications, 1995 , # 24 p. 2487 - 2488

78-59-1 75-16-1 ~% 471-01-2

文献：Kharasch; Tawney Journal of the American Chemical Society, 1941 , vol. 63, p. 2308,2313 Journal of the American Chemical Society, 1945 , vol. 67, p. 128,130

78-59-1 75-16-1 ~% 471-01-2 3264-17-3

文献：Kharasch; Tawney Journal of the American Chemical Society, 1941 , vol. 63, p. 2308,2313 Journal of the American Chemical Society, 1945 , vol. 67, p. 128,130 Full Text Show Details Kharasch et al. Journal of Organic Chemistry, 1956 , vol. 21, p. 322 Anm. 4

67-64-1 ~% 78-59-1 471-01-2

文献：Wolff Justus Liebigs Annalen der Chemie, 1902 , vol. 322, p. 389 Full Text Show Details Bredt; Ruebel Justus Liebigs Annalen der Chemie, 1898 , vol. 299, p. 179 Full Text Show Details Tissier Annales de Chimie (Cachan, France), 1893 , vol. <6>29, p. 335 Full Text Show Details Kerp Justus Liebigs Annalen der Chemie, 1896 , vol. 290, p. 148 Full Text Show Details Kerp; Mueller Justus Liebigs Annalen der Chemie, 1898 , vol. 299, p. 214 Full Text Show Details Bredt; Ruebel Justus Liebigs Annalen der Chemie, 1896 , vol. 289, p. 10 Justus Liebigs Annalen der Chemie, 1898 , vol. 299, p. 166

141-79-7 141-97-9 ~% 78-59-1 471-01-2

文献：Wolff Justus Liebigs Annalen der Chemie, 1902 , vol. 322, p. 389

78-59-1 60-29-7 75-16-1 7705-08-0 ~% 详细

文献：Kharasch; Tawney Journal of the American Chemical Society, 1941 , vol. 63, p. 2308,2313 Journal of the American Chemical Society, 1945 , vol. 67, p. 128,130

上下游产品

上游产品  7
78-59-1 75-16-1 67-64-1 141-79-7
141-97-9 60-29-7 7705-08-0
下游产品  5
78-59-1 1125-21-9 14203-59-9 10276-21-8
6293-60-3

制备

1. 由3,5,5-三甲基-2-环己烯-1-酮制备。