trans-1,4-Cyclohexanediol - ≥97%(GC) , CAS No.6995-79-5

CAS: 6995-79-5 Cat. No.: T162677 Molecular Weight: 116.16 Beilstein Registry Number: 6(4)5209

GRADE & PURITY ≥97%(GC)

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 | 1,4-Cyclohe

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

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 | 1, 4-Cyclohe

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1CC(CCC1O)O
• Molecular Weight: 116.16
• Beilstein: 6(4)5209
• 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
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 140 °C
• Molecular Weight: 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

References

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]