3-Ethyl-2,4-pentanedione - ≥90%, mixture of isomers , CAS No.1540-34-7

CAS: 1540-34-7 Cat. No.: E156452 Fórmula: C₇H₁₂O₂ Peso molecular: 128.17 Beilstein Registry Number: 1(4)3703 Número EC: 216-272-0

GRADE & PURITY ≥90%, mixture of isomers

Synonyms

DTXSID30165510 | 7GK69H2R84 | Z119984130 | Q63393699 | 3-ethyl-2,4-pentandione | A809494 | D90505 | 2,4-PENTANEDIONE, 3-ETHYL- | 3-Ethyl-4-hydroxy-3-penten-3-one | 2, 3-ethyl- | 3-Ethylacetylacetone | NSC 73741 | NSC73741 | NSC-73741 | FT-0615646 | 3-Ethy

Storage

Room temperature

Shipped In

Normal

Descripción general

Application：

3-Ethyl-2,4-pentanedione has been used in the preparation of:

N,N,N,N-tetradentate macrocyclic ligand

vanadyl 3-ethylacetylacetonate, its effects in non-ketotic, streptozotocin-diabetic rats has been studied

Specifications

Sinónimos

DTXSID30165510 | 7GK69H2R84 | Z119984130 | Q63393699 | 3-ethyl-2,4-pentandione | A809494 | D90505 | 2,4-PENTANEDIONE, 3-ETHYL- | 3-Ethyl-4-hydroxy-3-penten-3-one | 2, 3-ethyl- | 3-Ethylacetylacetone | NSC 73741 | NSC73741 | NSC-73741 | FT-0615646 | 3-Ethy

Especificaciones y pureza

≥90%, mixture of isomers

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥90%

Nombres e identificadores

• Pubchem Sid: 488184802
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184802
• Sonrisas canónicas: CCC(C(=O)C)C(=O)C
• IUPAC Name: 3-ethylpentane-2,4-dione
• InChIKey: GUARKOVVHJSMRW-UHFFFAOYSA-N
• INCHI: 1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3
• Isómeros SMILES: CCC(C(=O)C)C(=O)C
• Peso molecular: 128.17
• Beilstein: 1(4)3703
• Reaxy-Rn: 506848
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506848&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: 1,3-dicarbonyl compounds
• Direct Parent: Beta-diketones
• Alternative Parents: Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-diketone - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
• 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 (humanos)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

Discover Target: MMP3

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

MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)

Discover Target: MMP8

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

MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)

Discover Target: MMP1

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

Objetivos asociados (no humanos)

Nos2 Nitric oxide synthase, inducible (3573 Activities)

Discover Target: Nos2

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

Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

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

Mmp9 Matrix metalloproteinase 9 (38 Activities)

Discover Target: Mmp9

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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.44
• Punto de inflamación (°F): 67°C(lit.)
• Punto de inflamación (°C): 67°C(lit.)
• Punto de ebullición (°C): 81°C/20.3mmHg
• Peso molecular: 128.169 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 128.084 Da
• Monoisotopic Mass: 128.084 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 113.000
• 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 ≥90% 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 1540-34-7, the molecular formula is C7H12O2, and the molecular weight is 128.17 g/mol. InChIKey GUARKOVVHJSMRW-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.