4,4-Dimethyl-3,5,8-trioxabicyclo[5.1.0]octane - ≥95%(GC) , CAS No.57280-22-5

CAS: 57280-22-5 Cat. No.: D155953 Peso molecular: 144.17 Número EC: 421-750-9

GRADE & PURITY ≥95%(GC)

Synonyms

4,4-Dimethyl-3,5,8-trioxabicyclo(5.1.0)octane | BCP17091 | EC 421-750-9 | SB40516 | EN300-136272 | AKOS016007973 | CS1776 | AMY5474 | MFCD16621162 | SY053244 | 4,4-dimethyl-3,5,8-trioxabicyclo[5,1,0]octane | 4,4-Dimethyl-3,5,8-trioxabic-yclo[5,1,0]Octane

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

4, 4-Dimethyl-3, 5, 8-trioxabicyclo(5.1.0)octane | BCP17091 | EC 421-750-9 | SB40516 | EN300-136272 | AKOS016007973 | CS1776 | AMY5474 | MFCD16621162 | SY053244 | 4, 4-dimethyl-3, 5, 8-trioxabicyclo[5, 1, 0]octane | 4, 4-Dimethyl-3, 5, 8-trioxabic-yclo[5, 1, 0]Octane

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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Pureza

≥95%(GC)

Nombres e identificadores

• Pubchem Sid: 504765989
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765989
• Sonrisas canónicas: CC1(OCC2C(O2)CO1)C
• IUPAC Name: 4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
• InChIKey: GEKNCWQQNMEIMS-UHFFFAOYSA-N
• INCHI: 1S/C7H12O3/c1-7(2)8-3-5-6(10-5)4-9-7/h5-6H,3-4H2,1-2H3
• Isómeros SMILES: CC1(OCC2C(O2)CO1)C
• CAS alternativo: 57280-22-5
• Peso molecular: 144.17
• Reaxy-Rn: 1362449
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1362449&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Dioxepanes
      • Subclass 1,3-dioxepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Dioxepanes
• Subclass: 1,3-dioxepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxepanes
• Alternative Parents: Ketals Oxacyclic compounds Epoxides Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Ketal - 1,3-dioxepane - Oxacycle - Ether - Oxirane - Dialkyl ether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively.
• 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

Propiedades químicas y físicas

• Sensibilidad: Heat&Air sensitive
• Índice de refracción: 1.58
• Punto de ebullición (°C): 86 °C/15 mmHg
• Peso molecular: 144.170 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 144.079 Da
• Monoisotopic Mass: 144.079 Da
• Topological Polar Surface Area: 31.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 130.000
• 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