1,3-Indandione - ≥97% , CAS No.606-23-5

CAS: 606-23-5 Cat. No.: I106831 Molecular Weight: 146.14 Beilstein Registry Number: 1210061 EC Number: 210-109-7

GRADE & PURITY ≥97%

Synonyms

MFCD00003779 | 1,3-Indanedione | 1,3-Indanedione;1,3-Indandione | AKOS000119648 | indane 1 | BRN 1210061 | 1,3-INDANDIONE | EX-A6026 | Diketohydrindene | 3-OXO-1-INDANONE | 3-oxoinden-1-olate;1,3-Indandione | 1,3-Indandione, 97% | AC1334 | 1.3-Indandione

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00003779 | 1, 3-Indanedione | 1, 3-Indanedione;1, 3-Indandione | AKOS000119648 | indane 1 | BRN 1210061 | 1, 3-INDANDIONE | EX-A6026 | Diketohydrindene | 3-OXO-1-INDANONE | 3-oxoinden-1-olate;1, 3-Indandione | 1, 3-Indandione, 97% | AC1334 | 1.3-Indandione

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488181440
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181440
• Canonical Smiles: C1C(=O)C2=CC=CC=C2C1=O
• IUPAC Name: indene-1,3-dione
• InChIKey: UHKAJLSKXBADFT-UHFFFAOYSA-N
• INCHI: 1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2
• Isomeric SMILES: C1C(=O)C2=CC=CC=C2C1=O
• WGK Germany: 3
• RTECS: NK5070000
• Molecular Weight: 146.14
• Beilstein: 1210061
• Reaxy-Rn: 1210061
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1210061&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanediones
• Alternative Parents: Aryl alkyl ketones Beta-diketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanedione - Aryl alkyl ketone - Aryl ketone - 1,3-diketone - 1,3-dicarbonyl compound - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanediones. These are compounds containing an indane ring bearing two ketone groups.
• External Descriptors: aromatic ketone - beta-diketone - indanones

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

Associated Targets(Human)

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

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Sarcoma-180 (387 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol, ether, benzene, slightly soluble in water.
• Melt Point(°C): 129-132°C
• Molecular Weight: 146.140 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 146.037 Da
• Monoisotopic Mass: 146.037 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 186.000
• 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

References

1. Can Xu, Shang Gong, Xiang Wu, Yuwei Wu, Qiuyan Liao, Ying Xiong, Zhen Li, Hongding Tang.  (2021)  High-efficient carbazole-based photo-bleachable dyes as free radical initiators for visible light polymerization.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2021.110039]

2. Jiamin Pan, Jie Ma, Hui Liu, Yuxin Zhang, Luyu Lu.  (2021)  The preparation of a special fluorescent probe with an aggregation-induced emission effect for detecting hydrazine in water.  NEW JOURNAL OF CHEMISTRY,  45  (45): (21151-21159).  [PMID:] [10.1039/D1NJ03498G]