4,4-dimethoxyoxan-3-one - ≥97% , CAS No.693245-80-6

CAS: 693245-80-6 Cat. No.: D177201 Fórmula: C₇H₁₂O₄ Peso molecular: 160.17 Número CE: 888-157-9

GRADE & PURITY ≥97%

Synonyms

4,4-Dimethoxytetrahydropyran-3-one

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4,4-Dimethoxytetrahydropyran-3-one

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

COC1(CCOCC1=O)OC

IUPAC Name

4,4-dimethoxyoxan-3-one

InChIKey

VSYYQDBTLGSLRK-UHFFFAOYSA-N

INCHI

1S/C7H12O4/c1-9-7(10-2)3-4-11-5-6(7)8/h3-5H2,1-2H3

SMILES isoméricas

COC1(CCOCC1=O)OC

Peso molecular

160.17

Reaxy-Rn

12700944

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12700944&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: Oxanes Cyclic ketones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ketal - Oxane - Cyclic ketone - Ketone - Oxacycle - Organoheterocyclic compound - Dialkyl ether - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aldehyde - Aliphatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 160.170 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 160.074 Da
• Monoisotopic Mass: 160.074 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% 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 693245-80-6, the molecular formula is C7H12O4, and the molecular weight is 160.17 g/mol. InChIKey VSYYQDBTLGSLRK-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.