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 Molecular Weight: 144.17 EC Number: 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

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

Specifications & Purity

≥95%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504765989
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765989
• Canonical Smiles: 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
• Isomeric SMILES: CC1(OCC2C(O2)CO1)C
• Alternate CAS: 57280-22-5
• Molecular Weight: 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
    • Class Dioxepanes
      • Subclass 1,3-dioxepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Heat&Air sensitive
• Refractive Index: 1.58
• Boil Point(°C): 86 °C/15 mmHg
• Molecular Weight: 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