4-叔丁基环己酮 | 98-53-3
中文名称:
4-叔丁基环己酮
英文名称:
4-tert-butylcyclohexan-1-one
CAS No.:
98-53-3
分子式:
C1 0 H1 8 O
分子量:
154.24932
名称和标识符
MDL
MFCD00001642
InChIKey
YKFKEYKJGVSEIX-UHFFFAOYSA-N
Inchi
1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
SMILES
CC(C)(C)C1CCC(=O)CC1
BRN
507309
别名信息
- 中文别名 -
4-叔丁基环己酮
4-丁基环己酮
4-(1,1-二甲基乙基)-环己酮
4-叔丁基-环己酮
4-叔丁基环已酮
- 英文别名 -
4-(tert-Butyl)cyclohexanone
Butylcyclohexanone
4-tert-Butylcyclohexanone
4-tert-butylcyclohexan-1-one
Cyclohexanone, 4-(1,1-dimethylethyl)-
Cyclohexanone,4-tert-butyl- (6CI,8CI)
4-(1,1-Dimethylethyl)cyclohexanone
C 64
NSC 73717
p-tert-Butylcyclohexanone
g-tert-Butylcyclohexanone
4-tert-Butylcyclohexanone,99%
物化性质
实验特性
LogP
2.79180
PSA
17.07000
折射率
1.4570 (estimate)
水溶性
Soluble in alcohol, ethanol (0.5g/10 mL). Insoluble in water.
沸点
116°C/20mmHg(lit.)
熔点
48.0 to 51.0 deg-C
闪点
华氏:204.8 °F 摄氏:96 °C
颜色与性状
白色晶体
密度
0.893
计算特性
精确分子量
154.13600
氢键供体数量
0
氢键受体数量
1
可旋转化学键数量
1
同位素质量
154.135765
重原子数量
11
复杂度
143
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)
无
互变异构体数量
2
表面电荷
0
拓扑分子极性表面积
17.1
海关数据
海关编码
2914299000
海关数据
中国海关编码:
2914299000
概述:
2914299000. 其他不含其他含氧基的环烷酮、环烯酮或环萜烯酮. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:5.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙酮报明包装
Summary:
2914299000. other cyclanic, cyclenic or cyclotherpenic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%
相关文献
1.
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3.
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A decennary update on applications of metal nanoparticles (MNPs) in the synthesis of nitrogen- and oxygen-containing heterocyclic scaffolds
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TUD-1: synthesis and application of a versatile catalyst, carrier, material…
Selvedin Telalovi?,Anand Ramanathan,Guido Mul,Ulf Hanefeld J. Mater. Chem. 2010 20 642
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Palladium-catalyzed enolate arylation as a key C–C bond-forming reaction for the synthesis of isoquinolines
Ben S. Pilgrim,Alice E. Gatland,Carlos H. A. Esteves,Charlie T. McTernan,Geraint R. Jones,Matthew R. Tatton,Panayiotis A. Procopiou,Timothy J. Donohoe Org. Biomol. Chem. 2016 14 1065
7.
Asymmetric α-oxyacylation of cyclic ketones
Deborah A. Smithen,Christopher J. Mathews,Nicholas C. O. Tomkinson Org. Biomol. Chem. 2012 10 3756
8.
Aspects of catalysis. Part I. Reduction of unhindered cyclohexanones to axial alcohols in the presence of a soluble iridium–phosphite catalyst
H. B. Henbest,T. R. B. Mitchell J. Chem. Soc. C 1970 785
9.
Iridium-catalyzed highly stereoselective deoxygenation of tertiary cycloalkanols: stereoelectronic insights and synthetic applications
Tingting Wang,Yang Chen,Ning Chen,Jiaxi Xu,Zhanhui Yang Org. Biomol. Chem. 2021 19 9004
10.
The preparation of N-aryl-4-t-butylcyclohexylamines via anils
J. R. Bull,D. G. Hey,G. D. Meakins,E. E. Richards J. Chem. Soc. C 1967 2077
参考资料
Reaxys RN
507309
Beilstein
7(1)29
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