2-Hexanoyloxazole , CAS No.898758-30-0

CAS: 898758-30-0 Cat. No.: H979575 分子式: C₉H₁₃NO₂ 分子量: 167.208 PubChem CID: 24723597

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CCCCCC(=O)C1=NC=CO1
• IUPAC Name: 1-(1,3-oxazol-2-yl)hexan-1-one
• InChIKey: CDURLTQSHCMKHK-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO2/c1-2-3-4-5-8(11)9-10-6-7-12-9/h6-7H,2-5H2,1H3
• 異性体SMILES: CCCCCC(=O)C1=NC=CO1
• PubChem CID: 24723597
• 分子量: 167.208

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Heteroaromatic compound - Oxazole - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aldehyde - Aromatic heteromonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 167.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 167.095 Da
• Monoisotopic Mass: 167.095 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 147.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

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

The CAS Number is 898758-30-0, the molecular formula is C9H13NO2, and the molecular weight is 167.208 g/mol. InChIKey CDURLTQSHCMKHK-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.