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

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

GRADE & PURITY ≥98%(GC)

Synonyms

['cis', '-1,3-디하이드록시시클로헥산']

Storage

Room temperature

Shipped In

보통

Specifications

동의어

['cis', '-1,3-디하이드록시시클로헥산']

사양 및 순도

≥98%(GC)

보관 조건

Room temperature

배송

보통

순수함

≥98%(GC)

이름과 식별자

• 정식 스마일: 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+
• 이성체 SMILES: C1C[C@H](C[C@H](C1)O)O
• 분자량: 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
    • 분류 Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 끓는점(°C): 125°C/5mmHg(lit.)
• 녹는점(°C): 83 °C
• 분자량: 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

참고 문헌

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]