4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one - ≥95% , CAS No.100818-32-4

CAS: 100818-32-4 Cat. No.: T1049436 Molecular Weight: 198.07 EC Number: 977-125-0 PubChem CID: 11344616

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)CCC(=O)C
• IUPAC Name: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one
• InChIKey: LKTYRLPRDAUIDH-UHFFFAOYSA-N
• INCHI: 1S/C10H19BO3/c1-8(12)6-7-11-13-9(2,3)10(4,5)14-11/h6-7H2,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)CCC(=O)C
• PubChem CID: 11344616
• Molecular Weight: 198.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Boronic acid derivatives
      • Subclass Boronic acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Boronic acid derivatives
• Subclass: Boronic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acid esters
• Alternative Parents: Dioxaborolanes Ketones Oxacyclic compounds Organic metalloid salts Organic oxides Monoalkylboranes Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Boronic acid ester - 1,3,2-dioxaborolane - Ketone - Organoheterocyclic compound - Organic metalloid salt - Oxacycle - Aldehyde - Organooxygen compound - Organic metalloid moeity - Alkylborane - Monoalkylborane - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as boronic acid esters. These are compounds comprising the boronic acid ester functional group RN(X)OR' (R,R'=alkyl, aryl; X= any O, N, Hal residue).
• 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

• Molecular Weight: 198.070 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 198.143 Da
• Monoisotopic Mass: 198.143 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 220.000
• 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

XLogP3