1,3-Dioxolan-2-one, 4,4-dimethyl-5-methylene- - ≥95% , CAS No.4437-80-3

CAS: 4437-80-3 Cat. No.: D1065338 Peso molecular: 128.13 Número EC: 224-653-8 PubChem CID: 78175

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1(C(=C)OC(=O)O1)C
• IUPAC Name: 4,4-dimethyl-5-methylidene-1,3-dioxolan-2-one
• InChIKey: WUGCPRNXGBZRMC-UHFFFAOYSA-N
• INCHI: 1S/C6H8O3/c1-4-6(2,3)9-5(7)8-4/h1H2,2-3H3
• Isómeros SMILES: CC1(C(=C)OC(=O)O1)C
• PubChem CID: 78175
• Peso molecular: 128.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic carbonic acids and derivatives
      • Subclass Carbonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic carbonic acids and derivatives
• Subclass: Carbonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbonic acid diesters
• Alternative Parents: Enol esters 1,3-dioxolanes Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Carbonic acid diester - Enol ester - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carbonic acid diesters. These are compounds comprising the carbonic acid diester functional group.
• 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

• Peso molecular: 128.130 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 128.047 Da
• Monoisotopic Mass: 128.047 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 169.000
• 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