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4-羰基环己羧酸 | 874-61-3

4-羰基环己羧酸
4-oxocyclohexane-1-carboxylic acid
874-61-3
C7H10O3
142.152502536774
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:4-羰基环己羧酸结构式
329766202
4-羰基环己羧酸价格
名称和标识符
MDL MFCD00102035
InChIKey OWLXUYGCLDGHJJ-UHFFFAOYSA-N
Inchi 1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)
SMILES O=C1CCC(C(=O)O)CC1
别名信息
- 中文别名 -
  • 4-羰基环己羧酸
  • 4-环己酮羧酸
- 英文别名 -
  • 4-Oxocyclohexanecarboxylic acid
  • 1'-Oxo Perazine-d8
  • 4-oxocyclohexane-1-carboxylic acid
  • 4-Oxocyclohexanecarb
  • 4-Ketocyclohexanecarboxylic acid
  • Cyclohexanone-4-carboxylic acid
  • Cyclohexanecarboxylic acid, 4-oxo-
  • 4-oxocyclohexane carboxylic acid
  • 4-Oxocyclohexanecarboxylate
  • Cyclohexanecarboxylicacid, 4-oxo-
  • OWLXUYGCLDGHJJ-UHFFFAOYSA-N
  • 1-cyclohexanone-4-carboxylic acid
  • 4-Carboxycyclohexanone
  • 4-Oxo-chca
  • 4-oxocyclohexanecarboxylicacid
  • 4-Oxo-cyclohexanecarboxylic acid
  • 4-oxocyclohexanoic acid
  • PubChem12606
  • CYC025
  • 4-ket
  • 4-Oxocyclohexanecarboxylic acid (ACI)
  • 4-Ketocyclohexylcarboxylic acid
  • 4-Oxo-1-cyclohexanecarboxylic acid
  • C03767
  • DTXSID80236325
  • BCP27044
  • AB01176193-03
  • NCGC00341439-01
  • PB10093
  • 4-Oxocyclohehane-1-carboxylic acid
  • CS-W004786
  • MFCD00102035
  • FT-0711701
  • 4-Oxocyclohexanecarboxylic acid, 97%
  • 4-Oxocyclohexanecarboxylic acid #
  • PS-5730
  • 874-61-3
  • CHEBI:1921
  • EN300-88624
  • F6782-3528
  • SCHEMBL6126
  • cyclohexanone-4-carboxylic acid
  • SY018365
  • Q27105526
  • HMS1699P05
  • AKOS000279497
  • 4-ketocyclohexane carboxylic acid
  • AM20070517
  • Z235352395
  • O0474
物化性质
实验特性
LogP 0.83030
PSA 54.37000
折射率 1.5
沸点 309.7°C at 760 mmHg
熔点 67-71 °C
闪点 155.3℃
颜色与性状 White to Yellow Solid
溶解性 未确定
密度 1.233
计算特性
精确分子量 142.06300
氢键供体数量 1
氢键受体数量 3
可旋转化学键数量 1
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) -0.1
互变异构体数量 2
表面电荷 0
拓扑分子极性表面积 54.4
海关数据
海关编码 2918300090
海关数据

中国海关编码:

2918300090

概述:

2918300090 其他含醛基或酮基不含其他含氧基羧酸(包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物). 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%

申报要素:

品名, 成分含量, 用途

Summary:

2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%

合成路线

合成路线:1 步

参考文献:
Microbial degradation of cyclohexanecarboxylic acid. Pathway involving aromatization to form p-hydroxybenzoic acid
Blakley, E. R., Canadian Journal of Microbiology, 1974, 20(10), 1297-306

合成路线:1 步

参考文献:
Central nervous system active compounds. II. The synthesis of some 4-, 5-, 6- and 7-substituted caprolactams
Duong, Thach; et al, Australian Journal of Chemistry, 1976, 29(12), 2667-82

合成路线:1 步

参考文献:
Enzymic aromatization of 4-ketocyclohexanecarboxylic acid to p-hydroxybenzoic acid
Kaneda, Toshi, Biochemical and Biophysical Research Communications, 1974, 58(1), 140-4

合成路线:1 步

反应条件:
参考文献:
Photoinduced Oxidation of Secondary Alcohols Using 4-Benzoylpyridine as an Oxidant
Kamijo, Shin; et al, Organic Letters, 2015, 17(13), 3326-3329

合成路线:1 步

反应条件:
参考文献:
The green catalytic oxidation of alcohols in water by using highly efficient manganosilicate molecular sieves
Manyar, Haresh G.; et al, Green Chemistry, 2006, 8(4), 344-348

合成路线:1 步

反应条件:
参考文献:
Structure-Activity Relationships of Cycloalkylamide Derivatives as Inhibitors of the Soluble Epoxide Hydrolase
Kim, In-Hae; et al, Journal of Medicinal Chemistry, 2011, 54(6), 1752-1761

合成路线:2 步

反应条件:
参考文献:
Oligo(Cyclohexylidene)s and Oligo(Cyclohexyl)s as Bridges for Photoinduced Intramolecular Charge Separation and Recombination
Oosterbaan, Wibren D.; et al, Journal of Physical Chemistry A, 2003, 107(19), 3612-3624

合成路线:1 步

反应条件:
参考文献:
Oligo(Cyclohexylidene)s and Oligo(Cyclohexyl)s as Bridges for Photoinduced Intramolecular Charge Separation and Recombination
Oosterbaan, Wibren D.; et al, Journal of Physical Chemistry A, 2003, 107(19), 3612-3624

合成路线:2 步

反应条件:
参考文献:
Hydrophilic Aliphatic Polyesters: Design, Synthesis, and Ring-Opening Polymerization of Functional Cyclic Esters
Trollss, Mikael; et al, Macromolecules, 2000, 33(13), 4619-4627

合成路线:1 步

参考文献:
4,4-Bis(4-hydroxyphenyl)cyclohexanecarboxylic acid derivatives and process for preparing the same
, European Patent Organization, , ,

合成路线:1 步

参考文献:
Process for the preparation of 4'-hydroxybiphenyl-4-carboxylic acid, an intermediate for polymers and liquid crystals
, European Patent Organization, , ,

合成路线:2 步

反应条件:
参考文献:
Design and Synthesis of Non-peptidic Inhibitors for the Syk C-Terminal SH2 Domain Based on Structure-Based In-Silico Screening
Niimi, Tatsuya; et al, Journal of Medicinal Chemistry, 2001, 44(26), 4737-4740
相关文献
专业数据库参考
PubChemId 329766202
参考资料
Beilstein O177831
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