(S)-(2,2-Dimethyl-1,3-dioxan-4-yl)methanol - ≥95% , CAS No.85287-64-5

CAS: 85287-64-5 Cat. No.: S1319901 PubChem CID: 12778366

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(OCCC(O1)CO)C
• IUPAC Name: [(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methanol
• InChIKey: VHFPDSDOOGPPBS-LURJTMIESA-N
• INCHI: 1S/C7H14O3/c1-7(2)9-4-3-6(5-8)10-7/h6,8H,3-5H2,1-2H3/t6-/m0/s1
• Isomeric SMILES: CC1(OCC[C@H](O1)CO)C
• Alternate CAS: 85287-64-5
• PubChem CID: 12778366

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: 1,3-dioxanes Oxacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ketal - Meta-dioxane - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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

• Molecular Weight: 146.180 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 146.094 Da
• Monoisotopic Mass: 146.094 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 111.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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