(±)-trans-1,2-Cyclohexanediol - ≥95%(GC) , CAS No.1460-57-7

CAS: 1460-57-7 Cat. No.: C101651 Molecular Weight: 116.16 Beilstein Registry Number: 3193810 EC Number: 215-956-6

GRADE & PURITY ≥95%(GC)

Synonyms

(E)-alpha-Farnesene | CHEBI:16931 | NSC-83434 | trans-1,2-cyclohexandiol | .beta.-Farnesene | NSC 34836 | PFURGBBHAOXLIO-PHDIDXHHSA-N | rac-trans-1,2-cyclohexanediol | rel-(1R,2R)-cyclohexane-1,2-diol | O12154 | PS-6065 | UNII-8W5CKZ32GP | (+/-)-trans-1,2

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(E)-alpha-Farnesene | CHEBI:16931 | NSC-83434 | trans-1, 2-cyclohexandiol | .beta.-Farnesene | NSC 34836 | PFURGBBHAOXLIO-PHDIDXHHSA-N | rac-trans-1, 2-cyclohexanediol | rel-(1R, 2R)-cyclohexane-1, 2-diol | O12154 | PS-6065 | UNII-8W5CKZ32GP | (+/-)-trans-1, 2

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488186737
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186737
• Canonical Smiles: C1CCC(C(C1)O)O
• IUPAC Name: (1R,2R)-cyclohexane-1,2-diol
• InChIKey: PFURGBBHAOXLIO-PHDIDXHHSA-N
• INCHI: 1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1
• Isomeric SMILES: C1CC[C@H]([C@@H](C1)O)O
• WGK Germany: 3
• Alternate CAS: 1072-86-2
• Molecular Weight: 116.16
• Beilstein: 3193810
• Reaxy-Rn: 2036627
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2036627&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 1,2-diols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Cyclic alcohol - 1,2-diol - 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: cyclohexane-1,2-diol

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

Chemical and Physical Properties

• Solubility: Soluble in chloroform and methanol.
• Sensitivity: Hygroscopic
• Flash Point(°F): 134℃
• Flash Point(°C): 134℃
• Boil Point(°C): 120°C
• Melt Point(°C): 100-104°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: 62.900
• 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

References

1. Changshuai Shen, Wenli Li, Cairong Zhou.  (2016)  Investigation on molar heat capacity, standard molar enthalpy of combustion for guaiacol and acetyl guaiacol ester.  CHINESE JOURNAL OF CHEMICAL ENGINEERING,      [PMID:] [10.1016/j.cjche.2016.05.004]

2. Huiwen Zhao, Guofei Chen, Yu Zhou, Xing Li, Xingzhong Fang.  (2015)  Synthesis and characterization of organosoluble and transparent polyimides derived from trans-1,2-bis(3,4-dicarboxyphenoxy)cyclohexane dianhydride.  JOURNAL OF APPLIED POLYMER SCIENCE,  132  (30):   [PMID:] [10.1002/app.42317]