cis-1,2-Cyclohexanediol - ≥98%(GC) , CAS No.1792-81-0

CAS: 1792-81-0 Cat. No.: C153336 Molecular Weight: 116.16 Beilstein Registry Number: 1340580

GRADE & PURITY ≥98%(GC)

Synonyms

bmse000469 | Grandidentol | BP-21230 | SCHEMBL812021 | 1,2-Cyclohexanediol, (Z)- | cis-Cyclohexane-1,2-diol | (3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid | cis-1,2-Cyclohexanediol, 99% | bmse000837

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

bmse000469 | Grandidentol | BP-21230 | SCHEMBL812021 | 1, 2-Cyclohexanediol, (Z)- | cis-Cyclohexane-1, 2-diol | (3R, 4R, 5R)-5-[(E)-3-(3, 4-dihydroxyphenyl)prop-2-enoyl]oxy-3, 4-dihydroxycyclohexene-1-carboxylic acid | cis-1, 2-Cyclohexanediol, 99% | bmse000837

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488186742
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186742
• Canonical Smiles: C1CCC(C(C1)O)O
• IUPAC Name: (1R,2S)-cyclohexane-1,2-diol
• InChIKey: PFURGBBHAOXLIO-OLQVQODUSA-N
• INCHI: 1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+
• Isomeric SMILES: C1CC[C@@H]([C@@H](C1)O)O
• WGK Germany: 3
• Molecular Weight: 116.16
• Beilstein: 1340580
• 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: Solubility in Methanol：almost transparency
• Sensitivity: Moisture sensitive
• Boil Point(°C): 116°C/13mmHg(lit.)
• Melt Point(°C): 100 °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. Zhang-Na Qin, Jun Ding, Qiong-Wei Yu, Ping Zhou, Yu-Qi Feng.  (2021)  A boronic acid–modified C60 derivatization reagent for the rapid detection of 3-monochloropropane-1,2-diol using matrix-assisted laser desorption/ionization-mass spectrometry.  RAPID COMMUNICATIONS IN MASS SPECTROMETRY,  35  (19): (e9169).  [PMID:34293234] [10.1002/rcm.9169]