Acetylacetone - Standard for GC, ≥99.6%(GC) , CAS No.123-54-6

CAS: 123-54-6 Cat. No.: A110366 Fórmula: C₅H₈O₂ Peso molecular: 100.12 Beilstein Registry Number: 741937 Número EC: 204-634-0

CALIDAD & PUREZA Standard for GC, ≥99.6%(GC)

Synonyms

2,4-Dioxopentane|Acetylacetone;Pentane-2,4-dione|pentan-2|Pentane-2,4-dione [UN2310] [Flammable liquid]|Acetylacetone|acetyl-acetone|2,4-Pentandione|ACETYL ACETONE|Pentan-2,4-dione|ACAC|2,4-Pentadione|ACETYLACETONE [MI]|Acetyl-2-Propanone|2,4-Pentanedione|2,4-pentane-dione|Acetyl 2-propanone|2.4-pentanedione|ACETYL ACETONE [HSDB]|2,4-pentane dione|Acetoacetone|Pentanedione|ACETYLACETONE ENOL|4-Hydroxy-3-penten-2-one|Pentanedione-2,4|Hacac|Pentane-2,4-dione [UN2310] [Flammable liquid]|2-Propanone, acetyl-|Acetylaceetone|2,4 pentanedione|Acetone, acetyl-|Pentane-2,4-dione|pentane2,4-dione|pentane-2|Acetyl-2-propaneone|acetylaceton|1-methylbutane-1,3-dione

Storage

Protected from light,Room temperature,Desiccated

Shipped In

FedEx DG Service

Especificaciones

Sinónimos

2,4-Dioxopentane | Acetylacetone;Pentane-2,4-dione | pentan-2 | Pentane-2,4-dione [UN2310] [Flammable liquid] | Acetylacetone | acetyl-acetone | 2,4-Pentandione | ACETYL ACETONE | Pentan-2,4-dione | ACAC | 2,4-Pentadione | ACETYLACETONE [MI] | Acetyl-2-Propanone | 2,4-Pentanedione | 2,4-pentane-dione | Acetyl 2-propanone | 2.4-pentanedion Show more

Especificaciones y pureza

Standard for GC, ≥99.6%(GC)

Condiciones de almacenamiento de almacenamiento

Protected from light,Room temperature,Desiccated

Enviado en

FedEx DG Service

Grado

Standard for GC

Pureza

≥99.6%(GC)

Nombres e identificadores

Pubchem Sid

508811856

Sonrisas canónicas

CC(=O)CC(=O)C

IUPAC Name

pentane-2,4-dione

InChIKey

YRKCREAYFQTBPV-UHFFFAOYSA-N

INCHI

1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

Isómeros SMILES

CC(=O)CC(=O)C

WGK Alemania

1

RTECS

SA1925000

CAS alternativo

1522-20-9

Número ONU

2310

Grupo de embalaje

III

Peso molecular

100.12

Beilstein

741937

Reaxy-Rn

741937

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=741937&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: a small molecule

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

CES2 Tchem Carboxylesterase 2 (583 Activities)

Discover Target: CES2

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

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

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

• Sensibilidad: Light sensitive.
• Índice de refracción: 1.4512
• Punto de inflamación (°F): 95.0 °F
• Punto de inflamación (°C): 35℃
• Punto de ebullición (°C): 140.5°C
• Punto de fusión (°C): -23°C
• Peso molecular: 100.120 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 100.052 Da
• Monoisotopic Mass: 100.052 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 82.300
• 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