3-Methyl-3-penten-2-one - ≥93% , CAS No.565-62-8

CAS: 565-62-8 Cat. No.: M401547 Peso molecular: 98.15 Beilstein Registry Number: 1719970 Número EC: 209-283-7

GRADE & PURITY ≥93%

Synonyms

EC 209-283-7 | 3-Methyl-2-penten-4-one | 3-Methyl-3-penten-2-one | 3-Penten-2-one, 3-methyl- | NSC 75836 | 3-Methyl-3-pentene-2-one | AKOS028109771 | DTXSID4041490 | 2-Acetyl-2-butene | EINECS 209-283-7 | D91447 | UNII-70TS08S754 | 70TS08S754 | trimethyla

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

EC 209-283-7 | 3-Methyl-2-penten-4-one | 3-Methyl-3-penten-2-one | 3-Penten-2-one, 3-methyl- | NSC 75836 | 3-Methyl-3-pentene-2-one | AKOS028109771 | DTXSID4041490 | 2-Acetyl-2-butene | EINECS 209-283-7 | D91447 | UNII-70TS08S754 | 70TS08S754 | trimethyla

Especificaciones y pureza

≥93%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥93%

Nombres e identificadores

• Pubchem Sid: 488185669
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185669
• Sonrisas canónicas: CC=C(C)C(=O)C
• IUPAC Name: 3-methylpent-3-en-2-one
• InChIKey: ZAMCMCQRTZKGDX-UHFFFAOYSA-N
• INCHI: 1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3
• Isómeros SMILES: CC=C(C)C(=O)C
• WGK Alemania: 3
• Peso molecular: 98.15
• Beilstein: 1719970
• Reaxy-Rn: 1719967
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719967&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Alpha-branched alpha,beta-unsaturated ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Alpha-branched alpha,beta-unsaturated ketones
• Alternative Parents: Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-branched alpha,beta-unsaturated-ketone - Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom.
• 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

Propiedades químicas y físicas

• Sensibilidad: Air sensitive
• Índice de refracción: 1.44
• Punto de inflamación (°F): 93.2 °F
• Punto de inflamación (°C): 34℃
• Punto de ebullición (°C): 140°C(lit.)
• Punto de fusión (°C): -70℃
• Peso molecular: 98.140 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 98.0732 Da
• Monoisotopic Mass: 98.0732 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1