5-Methyl-3-hexen-2-one - ≥75% , CAS No.5166-53-0

CAS: 5166-53-0 Cat. No.: M170732 Fórmula: C₇H₁₂O Peso molecular: 112.17 Número EC: 225-950-5

GRADE & PURITY ≥75%

Synonyms

CHEBI:195655 | (E)-5-methylhex-3-en-2-one | .gamma.-Propiobutyrolactone | 3-Hexen-2-one, 5-Me | AI3-22171 | 5-METHYL-3-HEXEN-2-ONE [FHFI] | 3-Hexen-2-one, 5-methyl-, trans | BBL027791 | 3-Hexen-2-one, 5-methyl- | VS-08592 | FEMA No. 3409 | STL372951 | (3E

Storage

Room temperature

Shipped In

Normal

Descripción general

5-methyl-3-hexen-2-one reacts with indole in the presence of pyrrolidine and p-TsOH in CH2Cl2 to yield the 3-substituted indole adduct

Specifications

Sinónimos

CHEBI:195655 | (E)-5-methylhex-3-en-2-one | .gamma.-Propiobutyrolactone | 3-Hexen-2-one, 5-Me | AI3-22171 | 5-METHYL-3-HEXEN-2-ONE [FHFI] | 3-Hexen-2-one, 5-methyl-, trans | BBL027791 | 3-Hexen-2-one, 5-methyl- | VS-08592 | FEMA No. 3409 | STL372951 | (3E

Especificaciones y pureza

≥75%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥75%

Nombres e identificadores

Pubchem Sid

504763723

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763723

Sonrisas canónicas

CC(C)C=CC(=O)C

IUPAC Name

(E)-5-methylhex-3-en-2-one

InChIKey

IYMKNYVCXUEFJE-SNAWJCMRSA-N

INCHI

1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+

Isómeros SMILES

CC(C)/C=C/C(=O)C

WGK Alemania

3

Peso molecular

112.17

Reaxy-Rn

1720101

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720101&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 Enones

• 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: Enones
• Alternative Parents: Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
• External Descriptors: Oxygenated hydrocarbons

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

• Índice de refracción: 1.44
• Punto de inflamación (°F): 118.4 °F
• Punto de inflamación (°C): 48 °C
• Punto de ebullición (°C): 157°C
• Peso molecular: 112.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥75% 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 5166-53-0, the molecular formula is C7H12O, and the molecular weight is 112.17 g/mol. InChIKey IYMKNYVCXUEFJE-SNAWJCMRSA-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.