5，5-diMethyldihydrofuran-3(2H)-one - ≥97% , CAS No.3132-22-7

CAS: 3132-22-7 Cat. No.: D729206 EC Number: 839-793-0 PubChem CID: 18363526

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(CC(=O)CO1)C
• IUPAC Name: 5,5-dimethyloxolan-3-one
• InChIKey: FJIZZBSPJHPCAY-UHFFFAOYSA-N
• INCHI: 1S/C6H10O2/c1-6(2)3-5(7)4-8-6/h3-4H2,1-2H3
• Isomeric SMILES: CC1(CC(=O)CO1)C
• Alternate CAS: 3132-22-7
• PubChem CID: 18363526

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrofurans
      • Subclass Furanones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrofurans
• Subclass: Furanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Furanones
• Alternative Parents: Oxolanes Cyclic ketones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 3-furanone - Oxolane - Cyclic ketone - Ketone - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furanones. These are compounds containing a furan ring bearing a ketone 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

Chemical and Physical Properties

• Molecular Weight: 114.140 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 116.000
• 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