(2S,5S)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one - ≥97% , CAS No.81037-06-1

CAS: 81037-06-1 Cat. No.: S1280995 Molecular Weight: 158.19 EC Number: 885-778-7

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C[C@H]1C(=O)O[C@H](O1)C(C)(C)C
• IUPAC Name: (2S,5S)-2-tert-butyl-5-methyl-1,3-dioxolan-4-one
• InChIKey: LEWYZEQNYWGOBF-FSPLSTOPSA-N
• INCHI: 1S/C8H14O3/c1-5-6(9)11-7(10-5)8(2,3)4/h5,7H,1-4H3/t5-,7-/m0/s1
• Molecular Weight: 158.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxolanes
      • Subclass 1,3-dioxolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxolanes
• Subclass: 1,3-dioxolanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxolanes
• Alternative Parents: Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-dioxolane - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
• 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: 158.190 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 158.094 Da
• Monoisotopic Mass: 158.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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