1704-16-1 ((3-(1-hydroxyethylidene)pentane-2,4-dione)

快速询单

结构式：

3-(1-hydroxyethylidene)pentane-2,4-dioneMOL文件

CAS号：

1704-16-1

英文名称：

3-(1-hydroxyethylidene)pentane-2,4-dione

分子式：

C₇H₁₀O₃

分子量：

142.152502536774

3-(1-hydroxyethylidene)pentane-2,4-dione(1704-16-1)名称与标识符

名称

英文别名：

2,4-Pentanedione, 3-(1-hydroxyethylidene)-;triacetylmethane;3-(1-hydroxyethylidene)pentane-2,4-dione;1704-16-1;InChI=1/C7H10O3/c1-4(8)7(5(2)9)6(3)10/h8H,1-3H;Triacetylmethane, 97%;DTXSID80337225;SCHEMBL12047287;

标识符

InChIKey：

IZKUHUPRYVVSHM-UHFFFAOYSA-N

Inchi：

1S/C7H10O3/c1-4(8)7(5(2)9)6(3)10/h8H,1-3H3

SMILES：

O/C(/C)=C(\C(C)=O)/C(C)=O

3-(1-hydroxyethylidene)pentane-2,4-dione(1704-16-1)物化性质

实验特性

PSA : 54.37

计算特性

精确分子量 : 142.063
氢键供体数量 : 1
氢键受体数量 : 3
可旋转化学键数量 : 2
同位素质量 : 142.062994177g/mol
重原子数量 : 10
复杂度 : 185
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） : 0.7
拓扑分子极性表面积 : 54.4Å²

3-(1-hydroxyethylidene)pentane-2,4-dione(1704-16-1)相关文献

1. [1+4] Cycloaddition of Isocyanides with3-(1-Hydroxyethylidene)pentane-2,4-dione. A Convenient Synthesisof Iminolactones?
Ahmad Shaabani,Farhad Farrokhzad J. Chem. Res. (S) 1997 344
2. Novel linear acetylpentanedionato complexes for metal–organic framework construction
Daniel M. T?bbens,Michael Hummel,Reinhard Kaindl,Herwig Schottenberger,Volker Kahlenberg CrystEngComm 2008 10 327
3. Isocyanide based [4+1] cycloaddition reactions: an indispensable tool in multi-component reactions (MCRs)
Tanpreet Kaur,Preeti Wadhwa,Sourav Bagchi,Anuj Sharma Chem. Commun. 2016 52 6958
4. [1 + 4]Cycloaddition of Isocyanides with 2-Acetyl-1,4-benzoquinone; a Convenient Synthesis of Isobenzofuran-4,7-quinones
Ahmad Shaabani,Shahram Ajabi,Farhad Farrokhzad,Hamid Reza Bijanzadeh J. Chem. Res. (S) 1999 582
5. Spectroscopic studies of tautomeric systems. Part I. Triacylmethanes
D. C. Nonhebel J. Chem. Soc. C 1968 676
6. 225. Seven-membered heterocyclic compounds. Part I. 1 : 5-benzodiazepines and derivatives of 3 : 6-diaza-4 : 5-benzotropone
J. A. Barltrop,C. G. Richards,D. M. Russell,G. Ryback J. Chem. Soc. 1959 1132
7. XXXIX.—Studies in the camphane series. Part VIII. m-Nitrobenzoylcamphor
Martin Onslow Forster,Frances M. G. Micklethwait J. Chem. Soc. Trans. 1902 81 406
8. Steric inhibition of enolisation in triacylmethanes
D. C. Nonhebel J. Chem. Soc. C 1967 1716
9. Organic chemistry
J. Chem. Soc. Abstr. 1908 94 A933
10. CCLVIII.—The relationship of the tautomeric hydrogen theory to the theory of induced alternate polarities
Fred Allsop,James Kenner J. Chem. Soc. Trans. 1923 123 2296

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