4-(1-Methyl-1-nitroethyl)tetrahydrofuran-2-one - ≥95% , CAS No.176793-53-6

CAS: 176793-53-6 Cat. No.: M982546 Molecular Weight: 173.17 PubChem CID: 45039855

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C1CC(=O)OC1)[N+](=O)[O-]
• IUPAC Name: 4-(2-nitropropan-2-yl)oxolan-2-one
• InChIKey: RYCYEHGQUZLVQW-UHFFFAOYSA-N
• INCHI: 1S/C7H11NO4/c1-7(2,8(10)11)5-3-6(9)12-4-5/h5H,3-4H2,1-2H3
• Isomeric SMILES: CC(C)(C1CC(=O)OC1)[N+](=O)[O-]
• PubChem CID: 45039855
• Molecular Weight: 173.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Oxolanes Carboxylic acid esters C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma butyrolactone - Oxolane - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic salt - Organic oxide - Organic cation - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
• 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: 173.170 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 173.069 Da
• Monoisotopic Mass: 173.069 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 218.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1