Tetrahydro-4H-pyran-4-one - ≥97% , CAS No.29943-42-8

CAS: 29943-42-8 Cat. No.: T107483 Molecular Weight: 100.12 Beilstein Registry Number: 106463 EC Number: 249-967-2 PubChem CID: 121599

GRADE & PURITY ≥97%

Synonyms

4H-Pyran-4-one, tetrahydro- | Tetrahydro-.gamma.-pyrone | tetrahydro-4H-pyrane-4-one | tetrahydro-4-pyranone | 4-Oxacyclohexanone | InChI=1/C5H8O2/c6-5-1-3-7-4-2-5/h1-4H | 4-Oxotetrahydropyran | 4-oxo-tetrahydropyran | SCHEMBL3221 | tetrahydo-4H-pyran-4-o

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4H-Pyran-4-one, tetrahydro- | Tetrahydro-.gamma.-pyrone | tetrahydro-4H-pyrane-4-one | tetrahydro-4-pyranone | 4-Oxacyclohexanone | InChI=1/C5H8O2/c6-5-1-3-7-4-2-5/h1-4H | 4-Oxotetrahydropyran | 4-oxo-tetrahydropyran | SCHEMBL3221 | tetrahydo-4H-pyran-4-o

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCCC1=O
• IUPAC Name: oxan-4-one
• InChIKey: JMJRYTGVHCAYCT-UHFFFAOYSA-N
• INCHI: 1S/C5H8O2/c6-5-1-3-7-4-2-5/h1-4H2
• Isomeric SMILES: C1COCCC1=O
• WGK Germany: 3
• PubChem CID: 121599
• UN Number: 1224
• Molecular Weight: 100.12
• Beilstein: 106463
• Reaxy-Rn: 106463

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxanes
• Alternative Parents: Cyclic ketones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxane - Cyclic ketone - Ketone - Oxacycle - Ether - Dialkyl ether - 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 oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
• 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

• Solubility: Very soluble in water.
• Sensitivity: air sensitive
• Refractive Index: 1.452
• Flash Point(°C): 55 °C
• Boil Point(°C): 69 °C/18 mmHg
• Molecular Weight: 100.120 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 100.052 Da
• Monoisotopic Mass: 100.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 70.100
• 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

References

1. Yang Chen, Yin Zhang, Jianda Niu, Hongli Xu, Zhixian Dong, Jinbao Xu, Caihong Lei.  (2023)  Poly(Ether-Ester)-Based Solid Polymer Electrolytes with High Li-Ion Transference Number for High Voltage All-Solid-State Lithium Metal Batteries.  ACS Applied Energy Materials,      [PMID:] [10.1021/acsaem.3c00061]

2. Yang Chen, Jianda Niu, Siheng Zhang, Zhixian Dong, Jinbao Xu, Caihong Lei.  (2024)  Composite polymer electrolytes based on poly(ether-ester) and Li1.3Al0.3Ti1.7(PO4)3 enabling high-performance all-solid-state flexible lithium metal batteries.  JOURNAL OF POWER SOURCES,      [PMID:] [10.1016/j.jpowsour.2024.235569]