cis-1,3-Cyclohexanediol - ≥98%(GC) , CAS No.823-18-7

CAS: 823-18-7 Cat. No.: C153342 Fórmula: C₆H₁₂O₂ Peso molecular: 116.16 Beilstein Registry Number: 6(4)5208

GRADE & PURITY ≥98%(GC)

Synonyms

['cis', '-1,3-Dihydroxycyclohexane']

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

['cis', '-1,3-Dihydroxycyclohexane']

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

• Sorrisos canónicos: C1CC(CC(C1)O)O
• IUPAC Name: (1S,3R)-cyclohexane-1,3-diol
• InChIKey: RLMGYIOTPQVQJR-OLQVQODUSA-N
• INCHI: 1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2/t5-,6+
• SMILES isoméricas: C1C[C@H](C[C@H](C1)O)O
• Peso molecular: 116.16
• Beilstein: 6(4)5208
• Reaxy-Rn: 2036654
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2036654&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Ponto de ebulição (°C): 125°C/5mmHg(lit.)
• Ponto de fusão (°C): 83 °C
• Peso molecular: 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: 64.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Referências

1. Xue Ma, Xianjie Wang, Jinhui He, Jingdong Gou, Yaning Zhao, Akang Liu, Shuo Feng, Louwei Cui, Huiyong Chen, Jun Yang, Liuyi Pan, Dong Li.  (2026)  Synergistic pore-acidity engineering in hierarchical H-beta zeolites for molecular sieving of ethylcyclohexane.  FUEL,      [PMID:] [10.1016/j.fuel.2026.138352]