2,2-Dimethylcyclopentanone - ≥96% , CAS No.4541-32-6

CAS: 4541-32-6 Cat. No.: D131503 Formule: C₇H₁₂O Poids moléculaire: 112.17 Numéro CE: 628-889-6

GRADE & PURITY ≥96%

Synonyms

2,2-Dimethylcyclopentanone|4541-32-6|2,2-dimethylcyclopentan-1-one|Cyclopentanone, 2,2-dimethyl-|MFCD00049164|Cyclopentanone, dimethyl-|2,2 dimethylcyclopentanone|2,2-dimethyl-cyclopentanone|2,2-dimethylcyclo pentanone|2,2-dimethylcyclo-pentanone|SCHEMBL1

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

2,2-Dimethylcyclopentanone is a ketone. Synthesis of various C-2 substituted vitamin D derivatives with a 2,2-dimethylcyclopentanone unit in side chains has been reported.Regioselective synthesis of 2,2-dimethylcyclopentanone, via its enolate precursor regioselectively obtained using the 2-pyrrolidone magnesium salt, has been reported.
2,2-Dimethylcyclopentanone enolate may be used as starting reagent in the enantioselective synthesis of chiral phosphines belonging to the P-aryl-2-phosphabicyclo[3.3.0]octane family (PBO).It may be used in the synthesis of: . 2,6,6-trimethyl-2-azaspiro[4.4]nonane-1,3-dione, a spirosuccinimide moiety of asperparaline A . novel spiropentanopyrrolizidine oxime alkaloids, namely 2′,3′,5′,6′,7′,7a′-hexahydro-2,2-dimethylspirocyclopentane-1 . δ,δ-dimethyl-δ-valerolactone, via Baeyer-Villiger oxidation.

Specifications

Synonymes

2,2-Dimethylcyclopentanone | 4541-32-6 | 2,2-dimethylcyclopentan-1-one | Cyclopentanone, 2,2-dimethyl- | MFCD00049164 | Cyclopentanone, dimethyl- | 2,2 dimethylcyclopentanone | 2,2-dimethyl-cyclopentanone | 2,2-dimethylcyclo pentanone | 2,2-dimethylcyclo-pentanone | SCHEMBL1

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥96%

Noms et identifiants

Pubchem Sid

504757154

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757154

Sourires canoniques

CC1(CCCC1=O)C

IUPAC Name

2,2-dimethylcyclopentan-1-one

InChIKey

FTGZMZBYOHMEPS-UHFFFAOYSA-N

INCHI

1S/C7H12O/c1-7(2)5-3-4-6(7)8/h3-5H2,1-2H3

Isomères SMILES

CC1(CCCC1=O)C

WGK Allemagne

3

Numéro ONU

1224

Poids moléculaire

112.17

Reaxy-Rn

1853308

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1853308&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Cyclic ketones
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.433(lit.)
• Point d'éclair (°F): 91.4 °F
• Point d'éclair (°C): 33 °C
• Point d'ébullition (°C): 143-145 °C(lit.)
• Poids moléculaire: 112.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 112.089 Da
• Monoisotopic Mass: 112.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 114.000
• 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