cis-Bicyclo[3.3.0]octane-3,7-dione - ≥98% , CAS No.51716-63-3

CAS: 51716-63-3 Cat. No.: I170737 Peso molecular: 138.16 Número EC: 257-357-2

GRADE & PURITY ≥98%

Synonyms

2,5(1H,3H)-Pentalenedione, tetrahydro- | 2,5(1H,3H)-Pentalenedione, tetrahydro-, cis- | cis-Tetrahydro-2,5(1H,3H)-pentalenedione | EN300-190213 | tetrahydropentalene-2,5(1h,3h)-dione | MFCD00071658 | 2,5(1H,3H)-Pentalenedione,tetrahydro- | (3as,6as)-tetra

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2, 5(1H, 3H)-Pentalenedione, tetrahydro- | 2, 5(1H, 3H)-Pentalenedione, tetrahydro-, cis- | cis-Tetrahydro-2, 5(1H, 3H)-pentalenedione | EN300-190213 | tetrahydropentalene-2, 5(1h, 3h)-dione | MFCD00071658 | 2, 5(1H, 3H)-Pentalenedione, tetrahydro- | (3as, 6as)-tetra

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488187329
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187329
• Sonrisas canónicas: C1C2CC(=O)CC2CC1=O
• IUPAC Name: 1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
• InChIKey: HAFQHNGZPQYKFF-UHFFFAOYSA-N
• INCHI: 1S/C8H10O2/c9-7-1-5-2-8(10)4-6(5)3-7/h5-6H,1-4H2
• Isómeros SMILES: C1C2CC(=O)CC2CC1=O
• WGK Alemania: 3
• Peso molecular: 138.16
• Reaxy-Rn: 2040551
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040551&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 83-86 °C
• Peso molecular: 138.160 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 138.068 Da
• Monoisotopic Mass: 138.068 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 157.000
• 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

Referencias

1. Liang Zhao, Yilan Zhang, Huai Chen, Tao Zeng, Zhenyu Yang.  (2024)  Two-Dimensional Lead Halide Perovskites with Spirocyclic Intercalating Cations.  CHEMISTRY OF MATERIALS,      [PMID:] [10.1021/acs.chemmater.4c01006]