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

CAS: 123-54-6 Cat. No.: A110366 분자식: C₅H₈O₂ 분자량: 100.12 Beilstein Registry Number: 741937 EC 번호: 204-634-0

등급 & 순도 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

사양

동의어

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

사양 및 순도

Standard for GC, ≥99.6%(GC)

보관 조건

Protected from light,Room temperature,Desiccated

배송

FedEx DG Service

등급

Standard for GC

순수함

≥99.6%(GC)

이름과 식별자

Pubchem Sid

508811856

정식 스마일

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

이성체 SMILES

CC(=O)CC(=O)C

WGK 독일

1

RTECS

SA1925000

대체 CAS

1522-20-9

UN 번호

2310

포장 그룹

III

분자량

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 감도: Light sensitive.
• 굴절률: 1.4512
• 발화점(°F): 95.0 °F
• 발화점(°C): 35℃
• 끓는점(°C): 140.5°C
• 녹는점(°C): -23°C
• 분자량: 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