3-Ethynyl-3-Hydroxy-1-Methylpyrrolidin-2-One - ≥95% , CAS No.1202769-93-4

CAS: 1202769-93-4 Cat. No.: E770807 Molecular Weight: 139.15

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: CN1CCC(C1=O)(C#C)O
• InChIKey: RKJOSOCBDGSTIJ-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO2/c1-3-7(10)4-5-8(2)6(7)9/h1,10H,4-5H2,2H3
• Isomeric SMILES: CN1CCC(C1=O)(C#C)O
• Molecular Weight: 139.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Ynones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Ynones
• Alternative Parents: Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Tertiary alcohols Tertiary amines Lactams Amino acids and derivatives Azacyclic compounds Acetylides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Ynone - Pyrrolidine - Tertiary carboxylic acid amide - Tertiary alcohol - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Acetylide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Alcohol - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H).
• 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

• Boil Point(°C): 279.6±40.0°C at 760 mmHg
• Molecular Weight: 139.150 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.063 Da
• Monoisotopic Mass: 139.063 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 215.000
• 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