2-Acetylpyrazine - ≥99% , CAS No.22047-25-2

CAS: 22047-25-2 Cat. No.: A100996 Fórmula: C₆H₆N₂O Peso molecular: 122.12 Beilstein Registry Number: 24(3/4)243 Número EC: 244-753-5

GRADE & PURITY ≥99%

Synonyms

PS-5458 | Pyrazin-1-ylethan-1-one | FT-0610980 | 1-(2-Pyrazinyl)ethanone | 1-(2-pyrazinyl)-ethanone | AB00602 | Acetylpyrazine | Acetylpyrazine, 97% | SY004986 | AM20070441 | DTXCID3027085 | Z513735920 | Ethanone, 1-pyrazinyl- | Q15726062 | 2-Acetylpyrazi

Storage

Room temperature,Argon charged

Shipped In

Normal

Descripción general

2-Acetylpyrazine has been identified as one of the volatile flavor constituents in popcorn, wheat and rye bread crust.

Specifications

Sinónimos

PS-5458 | Pyrazin-1-ylethan-1-one | FT-0610980 | 1-(2-Pyrazinyl)ethanone | 1-(2-pyrazinyl)-ethanone | AB00602 | Acetylpyrazine | Acetylpyrazine, 97% | SY004986 | AM20070441 | DTXCID3027085 | Z513735920 | Ethanone, 1-pyrazinyl- | Q15726062 | 2-Acetylpyrazi

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

Pubchem Sid

488183118

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183118

Sonrisas canónicas

CC(=O)C1=NC=CN=C1

IUPAC Name

1-pyrazin-2-ylethanone

InChIKey

DBZAKQWXICEWNW-UHFFFAOYSA-N

INCHI

1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3

Isómeros SMILES

CC(=O)C1=NC=CN=C1

WGK Alemania

2

Peso molecular

122.12

Beilstein

24(3/4)243

Reaxy-Rn

109630

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109630&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Pyrazines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Pyrazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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

Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Acinetobacter baumannii (41033 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: air sensitive
• Punto de ebullición (°C): 78-79°/8mm
• Punto de fusión (°C): 75-78°C
• Peso molecular: 122.120 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 122.048 Da
• Monoisotopic Mass: 122.048 Da
• Topological Polar Surface Area: 42.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 114.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 22047-25-2, the molecular formula is C6H6N2O, and the molecular weight is 122.12 g/mol. InChIKey DBZAKQWXICEWNW-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.