3-(Aminomethyl)oxolan-2-one - ≥95% , CAS No.1314906-62-1

CAS: 1314906-62-1 Cat. No.: A1226265 Molecular Weight: 115.13

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC(=O)C1CN
• IUPAC Name: 3-(aminomethyl)oxolan-2-one
• InChIKey: KACIABQWTKOKIS-UHFFFAOYSA-N
• INCHI: 1S/C5H9NO2/c6-3-4-1-2-8-5(4)7/h4H,1-3,6H2
• Molecular Weight: 115.13

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 Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma butyrolactone - Oxolane - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - 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: 115.130 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 115.063 Da
• Monoisotopic Mass: 115.063 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 103.000
• 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