t-Butylmethylacetylene - ≥98% , CAS No.999-78-0

CAS: 999-78-0 Cat. No.: T281421 Molecular Weight: 96.17 EC Number: 633-707-3 PubChem CID: 136786

GRADE & PURITY ≥98%

Synonyms

MFCD00041613 | 2-Pentyne, 4,4-dimethyl- | AKOS006228572 | DTXSID40244289 | FT-0617083 | tert-Butyl methyl acetylene | InChI=1/C7H12/c1-5-6-7(2,3)4/h1-4H | 4,4-Dimethyl-2-pentyne | 2,2-dimethyl-3-pentyne | 4,4-dimethyl-pent-2-yne | 4,4-dimethylpent-2-yne |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product Application:

4,4-Dimethyl-2-pentyne is used in organometallic reactions for regioselectivity of its insertion into the Pd-C bond of cyclopalladated complexes. It is also used to prepare pyrimidine-dione by reacting with isocyanate in the presence of nickel/ N-heterocyclic carbene.

Specifications

Synonyms

MFCD00041613 | 2-Pentyne, 4, 4-dimethyl- | AKOS006228572 | DTXSID40244289 | FT-0617083 | tert-Butyl methyl acetylene | InChI=1/C7H12/c1-5-6-7(2, 3)4/h1-4H | 4, 4-Dimethyl-2-pentyne | 2, 2-dimethyl-3-pentyne | 4, 4-dimethyl-pent-2-yne | 4, 4-dimethylpent-2-yne |

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC#CC(C)(C)C
• IUPAC Name: 4,4-dimethylpent-2-yne
• InChIKey: FOALCTWKQSWRST-UHFFFAOYSA-N
• INCHI: 1S/C7H12/c1-5-6-7(2,3)4/h1-4H3
• Isomeric SMILES: CC#CC(C)(C)C
• PubChem CID: 136786
• Molecular Weight: 96.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Unsaturated hydrocarbons
      • Subclass Acetylenes
        • Level5 Acyclic acetylenes
          • Level6 Alkynes
            • Level7 Terminal alkynes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Unsaturated hydrocarbons
• Subclass: Acetylenes
• Intermediate Tree Nodes: Acyclic acetylenes - Alkynes
• Direct Parent: Terminal alkynes
• Alternative Parents: Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monosubstituted alkyne - Unsaturated aliphatic hydrocarbon - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as terminal alkynes. These are alkynes featuring a carbon substituent on one acetylenic carbon, and a hydrogen on the other carbon.
• 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

• Solubility: Immiscible with water.
• Sensitivity: Hygroscopic
• Refractive Index: 1.4085
• Flash Point(°C): 14°F
• Boil Point(°C): 83°C
• Molecular Weight: 96.170 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 96.0939 Da
• Monoisotopic Mass: 96.0939 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 101.000
• 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