2,2-Dimethylbutyryl Chloride - ≥98% , CAS No.5856-77-9

CAS: 5856-77-9 Cat. No.: D128094 Molecular Weight: 134.6 Beilstein Registry Number: 2336 EC Number: 227-478-5

GRADE & PURITY ≥98%

Synonyms

BS-22425 | SCHEMBL388297 | FT-0609270 | AMY25715 | A8288 | EC 227-478-5 | EN300-224794 | D3987 | XKZ78Q3WJ3 | MFCD03093071 | 2,2-Dimethylbutanoyl chloride, AldrichCPR | 2,2-dimethylbutanoyl chloride | 2,2-dimethyl butyryl chloride | AKOS009158285 | 2,2-Di

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Overview

2-Dimethylbutanoyl chloride is a reagent that is used in the synthesis of 4α,5-Dihydro Simvastatin, the drug, is sold under the trade name Zocor. A competitive inhibitor of HMG-CoA reductase. A synthetic analog of Lovastatin. Antilipemic.

Specifications

Synonyms

BS-22425 | SCHEMBL388297 | FT-0609270 | AMY25715 | A8288 | EC 227-478-5 | EN300-224794 | D3987 | XKZ78Q3WJ3 | MFCD03093071 | 2, 2-Dimethylbutanoyl chloride, AldrichCPR | 2, 2-dimethylbutanoyl chloride | 2, 2-dimethyl butyryl chloride | AKOS009158285 | 2, 2-Di

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755426
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755426
• Canonical Smiles: CCC(C)(C)C(=O)Cl
• IUPAC Name: 2,2-dimethylbutanoyl chloride
• InChIKey: LDJUYMIFFNTKOI-UHFFFAOYSA-N
• INCHI: 1S/C6H11ClO/c1-4-6(2,3)5(7)8/h4H2,1-3H3
• Isomeric SMILES: CCC(C)(C)C(=O)Cl
• Molecular Weight: 134.6
• Beilstein: 2336
• Reaxy-Rn: 1743925
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1743925&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Acyl halides
      • Subclass Acyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Acyl halides
• Subclass: Acyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl chlorides
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
• 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: Reacts with water. Soluble in chloroform and ethyl acetate.
• Sensitivity: Moisture Sensitive
• Refractive Index: 1.42
• Flash Point(°F): 84°F
• Flash Point(°C): 29°C(lit.)
• Boil Point(°C): 132 °C
• Molecular Weight: 134.600 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 134.05 Da
• Monoisotopic Mass: 134.05 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 96.700
• 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