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

CAS: 702-79-4 Cat. No.: D155458 分子式: C₁₂H₂₀ 分子量: 164.29 EC番号: 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

概要

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

同義語

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.

仕様と純度

≥99%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥99%(GC)

名前と識別子

パブケム・シド

488181742

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488181742

カノニカル・スマイル

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

異性体SMILES

CC12CC3CC(C1)CC(C3)(C2)C

WGKドイツ

3

UN番号

3295

包装グループ

III

分子量

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
    • 分類 Polycyclic hydrocarbons

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 屈折率: 1.478
• 引火点（°F）: 127.4 °F
• 引火点（°C）: 53 °C
• 沸点（°C）: 201°C
• 分子量: 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