Pivalonitrile - ≥98% , CAS No.630-18-2

CAS: 630-18-2 Cat. No.: P160477 分子式: C₅H₉N 分子量: 83.13 Beilstein Registry Number: 1361450 EC番号: 211-133-0 PubChem CID: 12416

GRADE & PURITY ≥98%

Synonyms

AI3-33242 | 2,2-dimethylpropane nitrile | Trimethyl acetonitrile | 2,2-DIMETHYLPROPANENITRIL | InChI=1/C5H9N/c1-5(2,3)4-6/h1-3H | Propanenitrile, 2,2-dimethyl- | LS-11506 | 2,2-Dimethylpropanenitrile | 2,2-Dimethyl-propanenitrile | NSC 890 | Propanenitril

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

AI3-33242 | 2,2-dimethylpropane nitrile | Trimethyl acetonitrile | 2,2-DIMETHYLPROPANENITRIL | InChI=1/C5H9N/c1-5(2,3)4-6/h1-3H | Propanenitrile, 2,2-dimethyl- | LS-11506 | 2,2-Dimethylpropanenitrile | 2,2-Dimethyl-propanenitrile | NSC 890 | Propanenitril

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

504752336

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504752336

カノニカル・スマイル

CC(C)(C)C#N

IUPAC Name

2,2-dimethylpropanenitrile

InChIKey

JAMNHZBIQDNHMM-UHFFFAOYSA-N

INCHI

1S/C5H9N/c1-5(2,3)4-6/h1-3H3

異性体SMILES

CC(C)(C)C#N

WGKドイツ

3

PubChem CID

12416

分子量

83.13

Beilstein

1361450

Reaxy-Rn

1361449

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 分類 Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• 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

化学的性質と物理的性質

• 溶解度: Miscible with ethanol, acetone and toluene. Slightly miscible with water.
• 屈折率: 1.38
• 引火点（°F）: 39.2 °F
• 引火点（°C）: 21°C(lit.)
• 沸点（°C）: 105°C
• 融点（°C）: 15 °C
• 分子量: 83.130 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 83.0735 Da
• Monoisotopic Mass: 83.0735 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 77.800
• 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