3-Acetylpyridine - analytical standard, ≥99%(GC) , CAS No.350-03-8

CAS: 350-03-8 Cat. No.: A106236 Molecular Weight: 121.14 Beilstein Registry Number: 107751 EC Number: 206-496-7

GRADE & PURITY Analytical standard, ≥99%(GC)

Synonyms

1-(3-Pyridenyl)ethanone | Ketone, methyl 3-pyridyl | 3-acetylpridine | BCP30667 | Methyl pyridyl ketone | Pyridine, 3-acetyl- | 1-(Pyridin-3-yl)ethan-1-one (3-Acetylpyridine) | 3-acetyl pyridine | CAS-350-03-8 | EINECS 206-496-7 | F2108-0105 | 1-(pyridin-

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

1-(3-Pyridenyl)ethanone | Ketone, methyl 3-pyridyl | 3-acetylpridine | BCP30667 | Methyl pyridyl ketone | Pyridine, 3-acetyl- | 1-(Pyridin-3-yl)ethan-1-one (3-Acetylpyridine) | 3-acetyl pyridine | CAS-350-03-8 | EINECS 206-496-7 | F2108-0105 | 1-(pyridin-

Specifications & Purity

analytical standard, ≥99%(GC)

Storage

Room temperature, Argon charged

Shipped In

Normal

Grade

Analytical standard

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 504751848
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751848
• Canonical Smiles: CC(=O)C1=CN=CC=C1
• IUPAC Name: 1-pyridin-3-ylethanone
• InChIKey: WEGYGNROSJDEIW-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
• Isomeric SMILES: CC(=O)C1=CN=CC=C1
• WGK Germany: 3
• RTECS: OB5425000
• UN Number: 2810
• Molecular Weight: 121.14
• Beilstein: 107751
• Reaxy-Rn: 107751
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=107751&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Freezing Point(°C): 12 °C
• Refractive Index: 1.5326-1.5346
• Flash Point(°F): 219.2 °F
• Flash Point(°C): 104°C
• Boil Point(°C): 220°C
• Melt Point(°C): 12-13°C
• Molecular Weight: 121.140 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 121.053 Da
• Monoisotopic Mass: 121.053 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 111.000
• 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

References

1. Wang Yichun, Xia Yu.  (2024)  Deep profiling of plasmalogens by coupling the Paternò–Büchi derivatization with tandem mass spectrometry.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,  416  (19): (4397-4407).  [PMID:38861160] [10.1007/s00216-024-05376-9]

2. Zhang Xiaowei, Wang Shuqi, Zhang Ke, Feng Liang, Xu Anchuan, Zhong Risheng, Chen Dan, Wang Chunqiong, Zhang Jiwu, Wan Yueying, Long Jie, Chen Haitao.  (2025)  Decoding key aroma components of three cigar tobacco leaves based on molecular sensory science.  Frontiers in Chemistry,      [PMID:40709315] [10.3389/fchem.2025.1633850]

3. Dan Chen, Haitao Chen, Haowei Sun, Yifei Man, Jie Long, Mengying Liu, Jieyun Cai, Dan Li, Shibin Xu, Kai Liu, Shuqi Wang.  (2025)  Physicochemical properties of three Yunnan cigar tobacco leaves and identification of aroma compounds in tobacco smoke.  Frontiers in Chemistry,      [PMID:40989007] [10.3389/fchem.2025.1664073]