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

CAS: 1202769-93-4 Cat. No.: E770807 Formula: C₇H₉NO₂ Peso molecolare: 139.15

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

CN1CCC(C1=O)(C#C)O

Peso molecolare

139.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe 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
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di ebollizione (°C): 279.6±40.0°C at 760 mmHg
• Peso molecolare: 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1202769-93-4, the molecular formula is C7H9NO2, and the molecular weight is 139.15 g/mol. InChIKey RKJOSOCBDGSTIJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.