(E)-3，3-dimethylbut-1-enylboronic acid - ≥95% , CAS No.86595-37-1

CAS: 86595-37-1 Cat. No.: D709784 Molecular Weight: 127.98 EC Number: 672-922-7 PubChem CID: 5706775

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C=CC(C)(C)C)(O)O
• IUPAC Name: [(E)-3,3-dimethylbut-1-enyl]boronic acid
• InChIKey: CTIWKIMYFQSVBZ-SNAWJCMRSA-N
• INCHI: 1S/C6H13BO2/c1-6(2,3)4-5-7(8)9/h4-5,8-9H,1-3H3/b5-4+
• Isomeric SMILES: B(/C=C/C(C)(C)C)(O)O
• PubChem CID: 5706775
• Molecular Weight: 127.98

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Boronic acid derivatives
• Subclass: Boronic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acids
• Alternative Parents: Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Boronic acid - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as boronic acids. These are compounds comprising the boronic acid functional group RB(O)O (R,R'=alkyl, aryl).
• 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: 127.980 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 128.101 Da
• Monoisotopic Mass: 128.101 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 102.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

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