3,6-dihydro-2H-pyran-3-one - ≥97% , CAS No.98166-23-5

CAS: 98166-23-5 Cat. No.: D178597 Molecular Weight: 98.101 EC Number: 862-298-6

GRADE & PURITY ≥97%

Synonyms

SY117397 | 3,6-dihydro-2H-pyran-3-one | 2H-Pyran-3(6H)-one | AMY23659 | MFCD07186238 | YYRYKNXDWXDXSN-UHFFFAOYSA-N | O10790 | EN300-212835 | SB23014 | 2H-pyran-5-one | DTXSID70405427 | AS-56997 | FT-0708199 | AKOS006286515 | pyran-5-one

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY117397 | 3, 6-dihydro-2H-pyran-3-one | 2H-Pyran-3(6H)-one | AMY23659 | MFCD07186238 | YYRYKNXDWXDXSN-UHFFFAOYSA-N | O10790 | EN300-212835 | SB23014 | 2H-pyran-5-one | DTXSID70405427 | AS-56997 | FT-0708199 | AKOS006286515 | pyran-5-one

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C=CC(=O)CO1
• IUPAC Name: 2H-pyran-5-one
• InChIKey: YYRYKNXDWXDXSN-UHFFFAOYSA-N
• INCHI: 1S/C5H6O2/c6-5-2-1-3-7-4-5/h1-2H,3-4H2
• Isomeric SMILES: C1C=CC(=O)CO1
• Molecular Weight: 98.101
• Reaxy-Rn: 6186933
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6186933&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydropyranones
• Alternative Parents: Cyclic ketones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dihydropyranone - Cyclic ketone - Ketone - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
• 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: 98.100 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 98.0368 Da
• Monoisotopic Mass: 98.0368 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 105.000
• 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