2-Chloro-2-methylbutane - ≥97%(GC) , CAS No.594-36-5

CAS: 594-36-5 Cat. No.: C153545 Molecular Weight: 106.59 EC Number: 209-836-2

GRADE & PURITY ≥97%(GC)

Synonyms

2-Methyl-2-chlorobutane | D89214 | NSC 7900 | tert-Amyl chloride | EINECS 209-836-2 | tert-Pentyl chloride | 2-CHLORO-2-METHYLBUTANE [MI] | LS-13082 | UNII-QO6BZZ3FGR | AKOS015915714 | MFCD00000818 | EN300-113428 | FT-0611694 | Q7705229 | 2-Chloro-2-methy

Storage

Room temperature

Shipped In

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Overview

The influence of carbon-carbon multiple bonds on the solvolyses of 2-chloro-2-methylbutane has been critically evaluated through the extended Grunwald-Winstein equation. The rate constant for the SN 1 hydrolysis of 2-chloro-2-methylbutane has been measured near the consolute point of the liquid mixture of isobutyric acid and water.

Specifications

Synonyms

2-Methyl-2-chlorobutane | D89214 | NSC 7900 | tert-Amyl chloride | EINECS 209-836-2 | tert-Pentyl chloride | 2-CHLORO-2-METHYLBUTANE [MI] | LS-13082 | UNII-QO6BZZ3FGR | AKOS015915714 | MFCD00000818 | EN300-113428 | FT-0611694 | Q7705229 | 2-Chloro-2-methy

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

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

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488183444
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183444
• Canonical Smiles: CCC(C)(C)Cl
• IUPAC Name: 2-chloro-2-methylbutane
• InChIKey: CRNIHJHMEQZAAS-UHFFFAOYSA-N
• INCHI: 1S/C5H11Cl/c1-4-5(2,3)6/h4H2,1-3H3
• Isomeric SMILES: CCC(C)(C)Cl
• WGK Germany: 3
• Molecular Weight: 106.59
• Reaxy-Rn: 1696930
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696930&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organochlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organochlorides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organochlorides
• Alternative Parents: Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organochloride - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom.
• 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: Soluble in ethanol, ethyl ether. Insoluble in water.
• Refractive Index: 1.4040 to 1.4060
• Flash Point(°F): 14 °F
• Flash Point(°C): -9°C
• Boil Point(°C): 86°C
• Melt Point(°C): −73 °C
• Molecular Weight: 106.590 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 106.055 Da
• Monoisotopic Mass: 106.055 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 39.200
• 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

References

1. Zhangyi Gao, Yue Tian, Ping Liu, Linjing Jiang, Lili Gao, Le Du, Jiqin Zhu.  (2023)  Scale-Up of Synthesizing 3,3-Dimethyl-2-butyl Ketone (Pinacolone) from 2-Methyl-2-butene (β-Isoamylene) and Its Kinetic Study.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.3c00908]