diisobutyl carbonate - ≥95% , CAS No.539-92-4

CAS: 539-92-4 Cat. No.: D694225 Molecular Weight: 174.24 EC Number: 208-730-3 PubChem CID: 68321

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)COC(=O)OCC(C)C
• IUPAC Name: bis(2-methylpropyl) carbonate
• InChIKey: UXXXZMDJQLPQPH-UHFFFAOYSA-N
• INCHI: 1S/C9H18O3/c1-7(2)5-11-9(10)12-6-8(3)4/h7-8H,5-6H2,1-4H3
• Isomeric SMILES: CC(C)COC(=O)OCC(C)C
• PubChem CID: 68321
• Molecular Weight: 174.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Carbonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Carbonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbonic acid diesters
• Alternative Parents: Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbonic acid diester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbonic acid diesters. These are compounds comprising the carbonic acid diester functional group.
• 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: 174.240 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 174.126 Da
• Monoisotopic Mass: 174.126 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 116.000
• 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