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

CAS: 123-54-6 Cat. No.: A110366 Formule: C₅H₈O₂ Poids moléculaire: 100.12 Beilstein Registry Number: 741937 Numéro CE: 204-634-0

QUALITÉ & PURETÉ 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

Spécifications

Synonymes

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 Afficher plus

Spécifications et pureté

Standard for GC, ≥99.6%(GC)

Conditions de stockage de stockage

Protected from light,Room temperature,Desiccated

Expédié en

FedEx DG Service

Grade

Standard for GC

Pureté

≥99.6%(GC)

Noms et identifiants

Pubchem Sid

508811856

Sourires canoniques

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

Isomères SMILES

CC(=O)CC(=O)C

WGK Allemagne

1

RTECS

SA1925000

CAS alternatif

1522-20-9

Numéro ONU

2310

Groupe d'emballage

III

Poids moléculaire

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
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Description: 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

Cibles associées (humaines)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

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TYR Tclin Tyrosinase (717 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

Discover Target: MMP3

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MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)

Discover Target: MMP8

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CES2 Tchem Carboxylesterase 2 (583 Activities)

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

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MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)

Discover Target: MMP1

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Cibles associées (non humaines)

Nos2 Nitric oxide synthase, inducible (3573 Activities)

Discover Target: Nos2

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Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

Discover Target: Mmp9

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive.
• Indice de réfraction: 1.4512
• Point d'éclair (°F): 95.0 °F
• Point d'éclair (°C): 35℃
• Point d'ébullition (°C): 140.5°C
• Point de fusion (°C): -23°C
• Poids moléculaire: 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