1,1,3,3-Tetramethylbutyl Isocyanide - ≥95% , CAS No.14542-93-9

CAS: 14542-93-9 Cat. No.: T162632 Molecular Weight: 139.24 EC Number: 238-577-8 PubChem CID: 26725

GRADE & PURITY ≥95%

Synonyms

1,1,3,3-Tetramethylbutyl isocyanide | AKOS015959087 | NSC-141688 | tert-Octyl isocyanide, Walborsky's reagent | FT-0606002 | tert-Octylisocyanide | (2,4,4-trimethylpentane-2-yl)-isocyanide | MFCD00000003 | BS-21409 | 1,3,3-Tetramethylbutylisonitrile | SCH

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1, 1, 3, 3-Tetramethylbutyl isocyanide | AKOS015959087 | NSC-141688 | tert-Octyl isocyanide, Walborsky's reagent | FT-0606002 | tert-Octylisocyanide | (2, 4, 4-trimethylpentane-2-yl)-isocyanide | MFCD00000003 | BS-21409 | 1, 3, 3-Tetramethylbutylisonitrile | SCH

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)CC(C)(C)[N+]#[C-]
• IUPAC Name: 2-isocyano-2,4,4-trimethylpentane
• InChIKey: YVPXQMYCTGCWBE-UHFFFAOYSA-N
• INCHI: 1S/C9H17N/c1-8(2,3)7-9(4,5)10-6/h7H2,1-5H3
• Isomeric SMILES: CC(C)(C)CC(C)(C)[N+]#[C-]
• PubChem CID: 26725
• Molecular Weight: 139.24
• Reaxy-Rn: 2076559

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic isocyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic isocyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic isocyanides
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic isocyanide - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic isocyanides. These are organic compounds containing the isomer HN+#C- of hydrocyanic acid, HC#N, or its hydrocarbyl derivatives RNC (RN+#C-).
• 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive,Heat Sensitive，Moisture sensitive
• Refractive Index: 1.42
• Flash Point(°F): 52°C(lit.)
• Flash Point(°C): 52°C(lit.)
• Boil Point(°C): 50°C/12mmHg
• Molecular Weight: 139.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 139.136 Da
• Monoisotopic Mass: 139.136 Da
• Topological Polar Surface Area: 4.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 151.000
• 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