cis,cis-1,3,5-Cyclohexanetriol dihydrate - ≥98% , CAS No.60662-54-6

CAS: 60662-54-6 Cat. No.: C472532 Molecular Weight: 168.19 Beilstein Registry Number: 2203732

GRADE & PURITY ≥98%

Synonyms

(1S,3s,5s)-cyclohexane-1,3,5-triol dihydrate | A,3 | SC3XXD79A4 | 1,3,5-Cyclohexanetriol, dihydrate, (1.alpha.,3.alpha.,5.alpha.)- | SCHEMBL227534 | 1,3,5-CYCLOHEXANETRIOL, HYDRATE (1:2), (1.ALPHA.,3.ALPHA.,5.ALPHA.)- | Cyclohexane-1,3,5-triol--water (1/2

Storage

Room temperature

Specifications

Synonyms

(1S, 3s, 5s)-cyclohexane-1, 3, 5-triol dihydrate | A, 3 | SC3XXD79A4 | 1, 3, 5-Cyclohexanetriol, dihydrate, (1.alpha., 3.alpha., 5.alpha.)- | SCHEMBL227534 | 1, 3, 5-CYCLOHEXANETRIOL, HYDRATE (1:2), (1.ALPHA., 3.ALPHA., 5.ALPHA.)- | Cyclohexane-1, 3, 5-triol--water (1/2

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(CC(CC1O)O)O.O.O
• IUPAC Name: cyclohexane-1,3,5-triol;dihydrate
• InChIKey: MAPLMYMZLRIJSP-UHFFFAOYSA-N
• INCHI: 1S/C6H12O3.2H2O/c7-4-1-5(8)3-6(9)2-4;;/h4-9H,1-3H2;2*1H2
• Isomeric SMILES: C1C(CC(CC1O)O)O.O.O
• WGK Germany: 3
• Molecular Weight: 168.19
• Beilstein: 2203732
• Reaxy-Rn: 21424424
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21424424&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: Cyclitols and derivatives Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Cyclitol or derivatives - Cyclic alcohol - Polyol - Organic oxide - 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

Chemical and Physical Properties

• Boil Point(°C): 492.4° C at 760 mmHg (Predicted)
• Melt Point(°C): 108-111° C (lit.)
• Molecular Weight: 168.190 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 168.1 Da
• Monoisotopic Mass: 168.1 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 63.300
• 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: 3

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