2,2-Pentamethylene-1,3-dioxolan-4-one - ≥95%(GC) , CAS No.4423-79-4

CAS: 4423-79-4 Cat. No.: P160682 Molecular Weight: 156.18 EC Number: 620-586-7 PubChem CID: 544223

GRADE & PURITY ≥95%(GC)

Synonyms

1,4-Dioxaspiro[4.5]decan-2-one, 95% | SCHEMBL1133003 | 1,4-dioxaspiro[4.5]decan-3-one | A872577 | 2,2-Pentamethylene-1,3-dioxolan-4-one | DTXSID60337723 | P1019 | 1,4-Dioxaspiro[4.5]decan-2-one # | FT-0635284 | MFCD00010852 | 1,4-Dioxaspiro[4.5]decan-2-on

Storage

Room temperature

Shipped In

Normal

Overview

1,4-Dioxaspiro[4.5]decan-2-one has been used in the synthesis of L-callipeltose, the deoxyamino sugar of L-callipeltoside A.

Specifications

Synonyms

1, 4-Dioxaspiro[4.5]decan-2-one, 95% | SCHEMBL1133003 | 1, 4-dioxaspiro[4.5]decan-3-one | A872577 | 2, 2-Pentamethylene-1, 3-dioxolan-4-one | DTXSID60337723 | P1019 | 1, 4-Dioxaspiro[4.5]decan-2-one # | FT-0635284 | MFCD00010852 | 1, 4-Dioxaspiro[4.5]decan-2-on

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488190218
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190218
• Canonical Smiles: C1CCC2(CC1)OCC(=O)O2
• IUPAC Name: 1,4-dioxaspiro[4.5]decan-3-one
• InChIKey: HBGAMCTZOLJGAS-UHFFFAOYSA-N
• INCHI: 1S/C8H12O3/c9-7-6-10-8(11-7)4-2-1-3-5-8/h1-6H2
• Isomeric SMILES: C1CCC2(CC1)OCC(=O)O2
• WGK Germany: 3
• PubChem CID: 544223
• Molecular Weight: 156.18
• Reaxy-Rn: 1239446

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: 1,3-dioxolanes Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Ketal - Meta-dioxolane - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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

• Flash Point(°F): 221 °F
• Flash Point(°C): 105 °C
• Boil Point(°C): 70 °C/0.5 mmHg
• Melt Point(°C): 32-35°C
• Molecular Weight: 156.180 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 156.079 Da
• Monoisotopic Mass: 156.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 170.000
• 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