1,4-Cyclohexanediol - ≥99% , CAS No.556-48-9

CAS: 556-48-9 Cat. No.: C109099 分子式: C₆H₁₂O₂ 分子量: 116.16 Beilstein Registry Number: 2036658 EC番号: 209-126-2

GRADE & PURITY ≥99%

Synonyms

EINECS 209-126-2 | (1r,4r)-cyclohexane-1,4-diol | (1s,4s)-cyclohexane-1,4-diol | DTXSID60883614 | NSC5651 | NSC-5651 | NSC5730 | AKOS015912876 | MFCD00075462 | NSC 5651 | 1,4-Dihydroxycyclohexane | TD8009 | C2319 | FT-0606824 | SCHEMBL102859

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

EINECS 209-126-2 | (1r,4r)-cyclohexane-1,4-diol | (1s,4s)-cyclohexane-1,4-diol | DTXSID60883614 | NSC5651 | NSC-5651 | NSC5730 | AKOS015912876 | MFCD00075462 | NSC 5651 | 1,4-Dihydroxycyclohexane | TD8009 | C2319 | FT-0606824 | SCHEMBL102859

仕様と純度

≥99%

保管条件

Room temperature

入荷

Normal

純度

≥99%

名前と識別子

• パブケム・シド: 488181276
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488181276
• カノニカル・スマイル: C1CC(CCC1O)O
• IUPAC Name: cyclohexane-1,4-diol
• InChIKey: VKONPUDBRVKQLM-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2
• 異性体SMILES: C1CC(CCC1O)O
• WGKドイツ: 3
• 分子量: 116.16
• Beilstein: 2036658
• Reaxy-Rn: 2036658
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2036658&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Cyclic alcohol - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（非人間）

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility in water: Soluble
• 感度: Moisture sensitive.
• 引火点（°F）: 149 °F
• 引火点（°C）: 65℃
• 沸点（°C）: 150°C
• 融点（°C）: 98-102°C
• 分子量: 116.160 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 54.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Shuiyang Liu, Guiyang Yan, Jiwei Wang, Jingda Zhou, Lele Bie, Yinggang Jia, Fanbao Meng.  (2021)  Self-assembly, phase behaviour and ion-conducting property of pyridinium-based ionic liquid-crystalline oligomers.  LIQUID CRYSTALS,      [PMID:] [10.1080/02678292.2020.1769753]

2. Shengwen Kong, Xiaodong Wang, Lu Bai, Ying Song, Fanbao Meng.  (2019)  Multi-arm ionic liquid crystals formed by pyridine-mesophase and copper phthalocyanine.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2019.111012]

3. Hongkun Li, Jian Wang, Jing Zhi Sun, Rongrong Hu, Anjun Qin, Ben Zhong Tang.  (2012)  Metal-free click polymerization of propiolates and azides: facile synthesis of functional poly(aroxycarbonyltriazole)s.  Polymer Chemistry,  3  (4): (1075-1083).  [PMID:] [10.1039/C2PY00586G]

4. Shujun Zhao, Jiehao Qu, Shengjiong Yin, Xiangdong Liu, Hu Zhu.  (2024)  Long-chain polyester dicarboxylic acid-induced rapid transesterification chemistry of biobased epoxy system for improved self-repairing performances.  JOURNAL OF APPLIED POLYMER SCIENCE,      [PMID:] [10.1002/app.55582]