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

CAS: 60662-54-6 Cat. No.: C472532 Summenformel: C₆H₁₆O₅ Molekulargewicht: 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

Synonyme

(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

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

C1C(CC(CC1O)O)O.O.O

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Alcohols and polyols
        • Ebene5 Secondary alcohols
          • Ebene6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 492.4° C at 760 mmHg (Predicted)
• Schmelzpunkt (°C): 108-111° C (lit.)
• Molekulargewicht: 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

XLogP3

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 60662-54-6, the molecular formula is C6H16O5, and the molecular weight is 168.19 g/mol. InChIKey MAPLMYMZLRIJSP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.