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顺式-1,4-环己二醇 | 931-71-5

顺式-1,4-环己二醇
cis-1,4-cyclohexanediol
931-71-5
C6H12O2
116.158282279968
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:顺式-1,4-环己二醇结构式
87561424
名称和标识符
MDL MFCD00075462
InChIKey VKONPUDBRVKQLM-OLQVQODUSA-N
Inchi 1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/t5-,6+
SMILES O[C@@H]1CC[C@H](O)CC1
别名信息
- 中文别名 -
  • 顺式-1,4-环己二醇
  • 顺-1,4-环己二醇
  • cis-1,4-Cyclohexanediol 顺-1,4-环己二醇
  • 顺式-环己烷-1,4-二醇
  • 二-Α-萘二亚胺- 4
- 英文别名 -
  • cis-1,4-Cyclohexanediol
  • cis-1,4-Dihydroxycyclohexane
  • cis-4-cyclohexanediol
  • 1,4-CYCLOHEXANEDIOL
  • Cyclohexane-1,4-diol
  • trans-1,4-Cyclohexanediol
  • trans-Cyclohexane-1,4-diol
  • CIS-CYCLOHEXANE-1,4-DIOL
  • 1,4-Cyclohexanediol, trans-
  • Quinitol
  • 1,4-Cyclohexanediol, cis-
  • trans-1,4-Dihydroxycyclohexane
  • Hexahydrohydroquinone
  • (1r,4r)-cyclohexane-1,4-diol
  • VKONPUDBRVKQLM-OLQVQODUSA-N
  • VKONPUDBRVKQLM-UHFFFAOYSA-N
  • VKONPUDBRVKQLM-IZLXSQMJSA-N
  • 1,4-cyclohexandiol
  • Q
  • cis-1,4-Cyclohexanediol (ACI)
  • cis-1,4-cyclohexanediol
物化性质
实验特性
LogP 0.28220
PSA 40.46000
折射率 1.526
沸点 150 ºC
熔点 108.0 to 114.0 deg-C
闪点 65 ºC
密度 1.156
计算特性
精确分子量 116.08400
氢键供体数量 2
氢键受体数量 2
可旋转化学键数量 0
同位素质量 116.08373
重原子数量 8
复杂度 54.9
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
拓扑分子极性表面积 40.5
国际标准相关数据
EINECS 213-240-8
海关数据
海关编码 2906199090
海关数据

中国海关编码:

2906199090

概述:

2906199090. 其他环烷醇,环烯醇及环萜烯醇. 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

Summary:

2906199090. cyclanic, cyclenic or cyclotherpenic alcohols. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
Green preparation of cis-1,4-cyclohexanediol with high selectivity
, China, , ,

合成路线:1 步

参考文献:
Preparation and formulation esters of dihydrolysergic acid as 5HT2 receptor antagonists
, European Patent Organization, , ,

合成路线:1 步

反应条件:
参考文献:
PNO ligand containing planar chiral ferrocene and axial chiral biphenol, and its application to catalyst for synthesizing biologically active molecular compound
, China, , ,

合成路线:1 步

反应条件:
参考文献:
Polysilane-Immobilized Rh-Pt Bimetallic Nanoparticles as Powerful Arene Hydrogenation Catalysts: Synthesis, Reactions under Batch and Flow Conditions and Reaction Mechanism
Miyamura, Hiroyuki; Suzuki, Aya; Yasukawa, Tomohiro; Kobayashi, Shu, Journal of the American Chemical Society, 2018, 140(36), 11325-11334

合成路线:1 步

反应条件:
参考文献:
Synthesis and biological evaluation of picolinamides as potent inhibitors of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1)
Ryu, Je Ho; Kim, Shinae; Han, Hye Young; Son, Hyun Joo; Lee, Hyun Jung; et al, Bioorganic & Medicinal Chemistry Letters, 2015, 25(3), 695-700

合成路线:1 步

参考文献:
Triphenylphosphine Reduction of Saturated Endoperoxides
Erden, Ihsan; Gartner, Christian; Azimi, M. Saeed, Organic Letters, 2009, 11(17), 3986-3989

合成路线:1 步

参考文献:
Molecular recognition. 15. Molecular recognition and stereoselectivity: geometrical requirements for the multiple hydrogen-bonding interaction of diols with a multidentate polyhydroxy macrocycle
Kikuchi, Yasuaki; Kato, Yasushi; Tanaka, Yasutaka; Toi, Hiroo; Aoyama, Yasuhiro, Journal of the American Chemical Society, 1991, 113(4), 1349-54

合成路线:1 步

参考文献:
An economical and convenient synthesis of 7-oxabicyclo[2.2.1]heptane
Sikkema, D. J.; Hoogland, P.; Bik, J.; 'T Lam, P., Polymer, 1986, 27(9), 1441-2

合成路线:1 步

反应条件:
参考文献:
Method for producing diols having cyclohexane skeleton such as cyclohexanediol or 1,1'-bicyclohexyl-4,4'-diol having high trans/cis-isomer ratio
, Japan, , ,

合成路线:1 步

反应条件:
参考文献:
Process for preparation of cis-1,4-cyclohexanediol
, China, , ,

合成路线:1 步

反应条件:
参考文献:
Efficient and Practical Arene Hydrogenation by Heterogeneous Catalysts under Mild Conditions
Maegawa, Tomohiro; Akashi, Akira; Yaguchi, Kiichiro; Iwasaki, Yohei; Shigetsura, Masahiro; et al, Chemistry - A European Journal, 2009, 15(28), 6953-6963

合成路线:1 步

参考文献:
Ergoline derivatives for blocking 5-HT2 receptors
, European Patent Organization, , ,

合成路线:1 步

参考文献:
Selective oxidation of unsaturated hydrocarbons
, France, , ,

合成路线:1 步

反应条件:
参考文献:
Reductive dehalogenation and ring saturation of halogenated hydroquinones, catechol, and resorcinol with Raney alloys in aqueous sodium hydroxide
Tsuzuki, Hirohisa; Iyama, Hironobu; Mashimo, Takuya; Mukumoto, Mamoru; Tsukinoki, Takehito; et al, Chemistry Express, 1993, 8(7), 495-8

合成路线:1 步

反应条件:
参考文献:
Kinetics and Mechanisms of Hydrothermal Dehydration of Cyclic 1,2- and 1,4-Diols
Bockisch, Christiana; Lorance, Edward D. ; Hartnett, Hilairy E. ; Shock, Everett L.; Gould, Ian R., Journal of Organic Chemistry, 2022, 87(21), 14299-14307

合成路线:1 步

参考文献:
Chemical reactivity of singlet oxygen produced in the gas phase. III. Investigation in a heterogeneous gas-liquid system of the 1,4-addition to cyclohexadiene. Stereospecific synthesis of cis-1,4-cyclohexanediol
Dumas, J. L., Bulletin de la Societe Chimique de France, 1976, 665, 665-6

合成路线:1 步

参考文献:
Aliphatic hydroxylation via oxygen rebound. Oxygen transfer catalyzed by iron
Groves, John T.; McClusky, Gary A., Journal of the American Chemical Society, 1976, 98(3), 859-61

合成路线:1 步

参考文献:
Stereospecific aliphatic hydroxylation by an iron-based oxidant
Groves, John T.; Van der Puy, Michael, Journal of the American Chemical Society, 1974, 96(16), 5274-5

合成路线:1 步

参考文献:
Alcohols by reduction of aldehydes and ketones
, Federal Republic of Germany, , ,

合成路线:1 步

参考文献:
cis-1,4-Cyclohexanediol
, Japan, , ,
相关文献
专业数据库参考
PubChemId 87561424
参考资料
Reaxys RN 2036658
Beilstein 6(4)5209
化合物详情(旧版)

SMILES

OC1CCC(O)CC1

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