1,4-Dioxane-2,3-diol - ≥96% , CAS No.4845-50-5

CAS: 4845-50-5 Cat. No.: D154497 Summenformel: C₄H₈O₄ Molekulargewicht: 120.1 Beilstein Registry Number: 1(4)3627 EG-Nummer: 225-431-3

GRADE & PURITY ≥96%

Synonyms

STR04115 | 1,4-Dioxane-2,3-diol | 1,4dioxane-2,3-diol | MFCD06795925 | NSC57544 | FT-0606898 | DTXCID9018824 | F0001-1270 | STL558621 | EINECS 225-431-3 | 2,3-Dihydroxy-1,4-dioxane | 3PYY0W5672 | NCGC00255657-01 | Dioxanediol | EN300-7113635 | UNII-3PYY0W

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

STR04115 | 1,4-Dioxane-2,3-diol | 1,4dioxane-2,3-diol | MFCD06795925 | NSC57544 | FT-0606898 | DTXCID9018824 | F0001-1270 | STL558621 | EINECS 225-431-3 | 2,3-Dihydroxy-1,4-dioxane | 3PYY0W5672 | NCGC00255657-01 | Dioxanediol | EN300-7113635 | UNII-3PYY0W

Spezifikationen & Reinheit

≥96%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%

Namen und Kennungen

• Pubchem Sid: 488186974
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186974
• Kanonisches Lächeln: C1COC(C(O1)O)O
• IUPAC Name: 1,4-dioxane-2,3-diol
• InChIKey: YLVACWCCJCZITJ-UHFFFAOYSA-N
• INCHI: 1S/C4H8O4/c5-3-4(6)8-2-1-7-3/h3-6H,1-2H2
• Isomere SMILES: C1COC(C(O1)O)O
• Molekulargewicht: 120.1
• Beilstein: 1(4)3627
• Reaxy-Rn: 104209
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=104209&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Dioxanes
      • Subclass 1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Dioxanes
• Subclass: 1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxanes
• Alternative Parents: Hemiacetals Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Para-dioxane - Hemiacetal - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
• 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

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 114 °C
• Molekulargewicht: 120.100 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 120.042 Da
• Monoisotopic Mass: 120.042 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 64.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 4845-50-5, the molecular formula is C4H8O4, and the molecular weight is 120.1 g/mol. InChIKey YLVACWCCJCZITJ-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.