626-53-9 (双乙酰丙酮,2,4,6-Heptanetrione)

快速询单

结构式：

双乙酰丙酮MOL文件

CAS号：

626-53-9

中文名称：

双乙酰丙酮

英文名称：

2,4,6-Heptanetrione

分子式：

C₇H₁₀O₃

分子量：

142.1525

双乙酰丙酮(626-53-9)名称与标识符

名称

中文别名：

2,4,6-庚三酮;双乙酰丙酮;

英文别名：

2,4,6-Heptanetrione;heptane-2,4,6-trione;1,3-Diacetylacetone;2,4,6-heptatrione;2,4,6-trioxoheptane;diacetylaceton;Diacetylacetone;

双乙酰丙酮(626-53-9)物化性质

实验特性

LogP : 0.51370
PSA : 51.21000
折射率 : 1.4930
沸点 : 199.71°C (rough estimate)
熔点 : 49°C
闪点 : 86.8°C
密度 : 1.0599

计算特性

精确分子量 : 142.06300
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 4
同位素质量 : 142.063
重原子数量 : 10
复杂度 : 152
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 0.3
拓扑分子极性表面积 : 51.2A^2

双乙酰丙酮(626-53-9)合成路线

合成路线：1 步

_4%

反应条件：

1.1 Reagents: Aluminum chloride Solvents: Bis(2-chloroethyl) ether ; 3 min, 0 °C; 0 °C → 20 °C; 24 h, 20 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ; cooled

参考文献：

Unusual aluminum chloride-assisted conversion of isopropenyl acetate into 3-acetyl- and 3,5-diacetyl-2,6-dimethyl-4H-pyran-4-ones

Novikov, V. L.; et al, Russian Chemical Bulletin, 2010, 59(8), 1600-1604

双乙酰丙酮(626-53-9)上下游

2,6-二甲基-4-羟基吡啶

双乙酰丙酮(626-53-9)相关文献

1. Compartmental ligands. Part 7. The reactions of 1,2-diaminobenzene and cis-1,2-diaminocyclohexane with heptane-2,4,6-trione and 1-(o-hydroxyphenyl)butane-1,3-dione. The crystal structures of 1-(o-aminophenyl)-2,6-dimethyl-4-pyridone hemihydrate and {3,3′-(cis-1,2-cyclohexanediyldi-imino)bis[1-(o-hydroxyphenyl)but-2-enonato]-(N,N′,O 1,O1′)}copper(II)
Neil A. Bailey,Kevin C. Cox,Christopher P. Falshaw,David E. Fenton,Stephen E. Grundy,Paul Haigh,Carl A. Phillips,Trevor J. King 1O1′)}copper(II). Neil A. Bailey Kevin C. Cox Christopher P. Falshaw David E. Fenton Stephen E. Grundy Paul Haigh Carl A. Phillips Trevor J. King J. Chem. Soc. Dalton Trans. 1983 2241
2. Reactions of metal ions with triketones. Part 2. Kinetics and mechanisms of the reactions of nickel(II) and cobalt(II) with heptane-2,4,6-trione in methanol-water (70: 30 v/v)
Michael J. Hynes,James Walsh J. Chem. Soc. Dalton Trans. 1985 2565
3. Metal complexes of the macrocycle derived from heptane-2,4,6-trione and 1,2-diaminoethane
David E. Fenton,Stephen E. Gayda J. Chem. Soc. Chem. Commun. 1974 960
4. Chemistry of metallacyclobutanones. Part 3. Reactions of heptane-2,4,6-trione and 1,5-diphenylpentane-1,3,5-trione with some carbonate complexes of platinum(II); X-ray crystal structures of [Pt{CH(COMe)COCH(COMe)}(PPh3)2] and [Pt{OC(CHCOPh)CHC(Ph)O}(PPh3)2]
Ahmed Imran,Raymond D. W. Kemmitt,Andrew J. W. Markwick,Peter McKenna,David R. Russell,Lesley J. S. Sherry J. Chem. Soc. Dalton Trans. 1985 549
5. Compartmental ligands. Part 6. Transition-metal complexes of a non-symmetric, acyclic, Schiff base derived from heptane-2,4,6-trione,1-(o-hydroxyphenyl)butane-1,3-dione, and 1,2-diaminoethane
Jean-Pierre Costes,David E. Fenton J. Chem. Soc. Dalton Trans. 1983 2235
6. Reactions of metal ions with triketones in solution. Part 1. Formation constants for the systems of heptane-2,4,6-trione, 1-phenylhexane-1,3,5-trione, 1,5-diphenylpentane-1,3,5-trione, and 2,2′-dihydroxybenzophenone with proton, nickel(II), and cobalt(II)
Michael J. Hynes,James Walsh J. Chem. Soc. Dalton Trans. 1985 1543
7. Index pages
J. Chem. Soc. Dalton Trans. 1985 A001
8. Compartmental ligands. Part 4. The crystal and molecular structures of some oxovanadium(IV) complexes of acyclic ligands derived from heptane-2,4,6-trione and α,ω-alkanediamines
Harry Adams,Neil A. Bailey,David E. Fenton,Martha S. Leal Gonzalez,Carl A. Phillips J. Chem. Soc. Dalton Trans. 1983 371
9. Compartmental ligands. Part I. Mononuclear macrocyclic Schiff-base transition-metal complexes derived from 1,3,5-triketones
David E. Fenton,Stephen E. Gayda J. Chem. Soc. Dalton Trans. 1977 2095
10. Metal–triketone complexes. Part I. Nuclear magnetic resonance spectral study of the keto–enol equilibria in triketone ligands
C. W. Dudley,T. N. Huckerby,C. Oldham J. Chem. Soc. A 1970 2605