4,4-二甲基环己酮 | 4255-62-3
中文名称:
4,4-二甲基环己酮
英文名称:
4,4-dimethylcyclohexan-1-one
CAS No.:
4255-62-3
分子式:
C8 H1 4 O
分子量:
126.1962
名称和标识符
MDL
MFCD00234965
InChIKey
PXQMSTLNSHMSJB-UHFFFAOYSA-N
Inchi
1S/C8H14O/c1-8(2)5-3-7(9)4-6-8/h3-6H2,1-2H3
SMILES
O=C1C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H]
别名信息
- 中文别名 -
4,4-二甲基环己酮
4-[4-(1,3-苯并二唑-5-基甲基)-1- 哌嗪]-4-氧代丁酸
4-[4-(1,3-苯并二唑-5-基甲基)哌嗪-1-基]-4-氧代丁酸
4-[4-(1,3-苯并二唑-5-基甲基)哌嗪-1-基]-4-氧代-丁酸
4,4-二甲基环己酮济达
4,4-Dimethylcyclohexanone 4,4-二甲基环己酮
4,4-二甲基环己酮,98
- 英文别名 -
4,4-Dimethylcyclohexanone
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-keto-butyric acid
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxobutanoate
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxo-butanoate
BB_SC-5119
4 4-DIMETHYLCYCLOHEXANONE 97
Cyclohexanone, 4,4-dimethyl-
4,4-dimethylcyclohexan-1-one
4,4-Dimethyl-1-cyclohexanone
4,4-dimethyl-cyclohexan-1-one
4 4-dimethylcyclohexanone
4,4-dimethycyclohexanone
4.4-dimethylcyclohexanone
4,4-dimethyl-cyclohexanone
4,4-Dimethyl cyclohexanone
KSC494A0F
1,1-Dimethyl-4-oxocyclohexane
PXQMSTLNSHMSJB-UHFFFAOYSA-N
BCP07623
STL554759
BBL100965
物化性质
实验特性
LogP
2.15570
PSA
17.07000
折射率
1.46442 (22.45 ºC)
水溶性
Insoluble in water.
沸点
73°C/14mmHg(lit.)
熔点
42.0 to 46.0 deg-C
闪点
50.1±10.7 ºC,
溶解度
微溶 (6.1 g/L) (25 ºC),
颜色与性状
白色固体
溶解性
不确定
密度
0.892±0.06 g/cm3 (20 ºC 760 Torr),
计算特性
精确分子量
126.10400
氢键供体数量
0
氢键受体数量
1
可旋转化学键数量
0
同位素质量
126.104
重原子数量
9
复杂度
113
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)
1.6
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.
Preparation and properties of a series of alkyl-4,4-dimethylcyclohexa-2,5-dienones, and related cyclohexenones and cyclohexanones
Kenneth L. Cook,Anthony J. Waring J. Chem. Soc. Perkin Trans. 1 1973 529
2.
Enantioselective aminocatalytic synthesis of tetrahydropyrano[2,3-c]pyrazoles via a domino Michael-hemiacetalization reaction with alkylidene pyrazolones
Rajendra Maity,Subhas Chandra Pan Org. Biomol. Chem. 2017 15 8032
3.
Regioselective three-component synthesis of 1,2-diarylindoles from cyclohexanones, α-hydroxyketones and anilines under transition-metal-free conditions
Cheng Li,Yanjun Xie,Fuhong Xiao,Huawen Huang,Guo-Jun Deng Chem. Commun. 2019 55 4079
4.
683. Investigations on the synthesis of 2-acetylcyclohex-2-enone. Part II. Some related experiments, and the constitution of the dimeric product, C16H20O4
C. W. T. Hussey,A. R. Pinder J. Chem. Soc. 1961 3525
5.
Recent developments in the synthesis of condensed β-lactams
Yogesh Kumar,Prabhpreet Singh,Gaurav Bhargava RSC Adv. 2016 6 99220
6.
A regioselective and stereospecific synthesis of allylsilanes from secondary allylic alcohol derivatives
Ian Fleming,Dick Higgins,Nicholas J. Lawrence,Andrew P. Thomas J. Chem. Soc. Perkin Trans. 1 1992 3331
7.
Enantioselectivity switch in copper-catalyzed conjugate addition reactions under the influence of a chiral N-heterocyclic carbene–silver complex
Keitaro Matsumoto,Yuki Nakano,Naoatsu Shibata,Satoshi Sakaguchi RSC Adv. 2016 6 7755
8.
Synthesis of polyoxygenated trans-decalins as potential insect antifeedants
Steven V. Ley,David Neuhaus,Nigel S. Simpkins,A. J. Whittle J. Chem. Soc. Perkin Trans. 1 1982 2157
9.
Organocatalytic 1,3-dipolar cycloaddition reactions of ketones and azides with water as a solvent
Dwun Kit Jonathan Yeung,Tao Gao,Jiayao Huang,Shaofa Sun,Haibing Guo,Jian Wang Green Chem. 2013 15 2384
10.
Chiral phosphoric acid catalyzed atroposelective and diastereoselective synthesis of 9-aryltetrahydroacridines
You-Dong Shao,Dan-Dan Han,Wen-Yue Ma,Dao-Juan Cheng Org. Chem. Front. 2020 7 2255
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