1,3-Dimethyladamantane - ≥99%(GC) , CAS No.702-79-4

CAS: 702-79-4 Cat. No.: D155458 Formule: C₁₂H₂₀ Poids moléculaire: 164.29 Numéro CE: 211-870-8

GRADE & PURITY ≥99%(GC)

Synonyms

1-3-Dimethyladamantane | EN300-103625 | 1,3-dimethyAdamantane | AKOS025211682 | Memantine intermediate | 1,3-DIMETHYLADAMANTANE | DTXSID1049439 | A836824 | Adamantane,1,3-dimethyl- (6CI,8CI) | 1,5-Dimethyladamantane | 1,3-dimethyl adamantane | Tricyclo[3.

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

1,3-Dimethyladamantane undergoes C-H insertion reaction with phenylchlorocarbene[1]. It reacts with with molecular oxygen in the presence of N-hydroxyphthalimide combined with cobalt salts to yield 3,5-dimethyladamantan-1-ol and 5,7-dimethyladamantane-1,3-diol[2].
1,3-Dimethyladamantane was used in the synthesis of 1,3-dibromo-5,7-dimethyladamantane.

Specifications

Synonymes

1-3-Dimethyladamantane | EN300-103625 | 1,3-dimethyAdamantane | AKOS025211682 | Memantine intermediate | 1,3-DIMETHYLADAMANTANE | DTXSID1049439 | A836824 | Adamantane,1,3-dimethyl- (6CI,8CI) | 1,5-Dimethyladamantane | 1,3-dimethyl adamantane | Tricyclo[3.

Spécifications et pureté

≥99%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥99%(GC)

Noms et identifiants

• Pubchem Sid: 488181742
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181742
• Sourires canoniques: CC12CC3CC(C1)CC(C3)(C2)C
• IUPAC Name: 1,3-dimethyladamantane
• InChIKey: CWNOIUTVJRWADX-UHFFFAOYSA-N
• INCHI: 1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3
• Isomères SMILES: CC12CC3CC(C1)CC(C3)(C2)C
• WGK Allemagne: 3
• Numéro ONU: 3295
• Groupe d'emballage: III
• Poids moléculaire: 164.29
• Reaxy-Rn: 1849176
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1849176&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Classe Polycyclic hydrocarbons

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Classe: Polycyclic hydrocarbons
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polycyclic hydrocarbons
• Alternative Parents: Saturated hydrocarbons
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Polycyclic hydrocarbon - Saturated hydrocarbon - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.
• External Descriptors: adamantanes - polycyclic alkane

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: 1.478
• Point d'éclair (°F): 127.4 °F
• Point d'éclair (°C): 53 °C
• Point d'ébullition (°C): 201°C
• Poids moléculaire: 164.290 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 164.157 Da
• Monoisotopic Mass: 164.157 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 182.000
• 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

Références

1. Lu Zhao, Dengfeng Ye, Yongsheng Guo, Wenjun Fang.  (2019)  Density and Viscosity of Ternary Mixture of Cyclopentanol + exo-Tetrahydrodicyclopentadiene + 1,3-Dimethyladamantane.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.9b00074]